Alflutinib 5mg

CAT: 0628-A22316-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A22316-5Size:5 mg

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CAS Number

1869057-83-9

Chemical Information

Alflutinib

Alflutinib is under investigation in clinical trial NCT03452592 (Efficacy and Safety of Alflutinib in Locally Advanced or Metastatic Non-small Cell Lung Cancer Patients With T790M).

CAS Number	1869057-83-9
PubChem CID	118861389
IUPAC Name	N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
Molecular Formula	C28H31F3N8O2
Molecular Weight	568.6
XLogP	4.4
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Heavy Atom Count	41
Formal Charge	0
Complexity	865

SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F

InChI

InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

InChIKey

GHKOONMJXNWOIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1869057-83-9

CID: 118861389

Formula: C28H31F3N8O2

MW: 568.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	568.6
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	568.25220675
Monoisotopic Mass	568.25220675
Topological Polar Surface Area	100 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	865
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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