TX1-85-1 25mg

CAT: 0628-A16361-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A16361-25Size:25 mg

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CAS Number

1603845-32-4

Chemical Information

TX1-85-1

TX1-85-1 is an aromatic ether.

CAS Number	1603845-32-4
PubChem CID	78243752
IUPAC Name	N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
Molecular Formula	C32H36N8O3
Molecular Weight	580.7
XLogP	3.3
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	43
Formal Charge	0
Complexity	962

SMILES

CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)OC6=CC=CC=C6)NC(=O)C=C)N

InChI

InChI=1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)

InChIKey

FYICDSWKKFSYOM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1603845-32-4

CID: 78243752

Formula: C32H36N8O3

MW: 580.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	580.7
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	580.29103704
Monoisotopic Mass	580.29103704
Topological Polar Surface Area	132 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	962
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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TX1-85-1 25mg

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