RO495

CAT: 0127-BUP08035-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08035-03Size:25 mg

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CAS Number

1258296-60-4

Synonyms

CS-2667

Purity

=95%

Smiles

Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N)n1

Chemical Information

N-(2-((2-amino-6-methylpyrimidin-4-yl)amino)pyridin-4-yl)-2,6-dichlorobenzamide

CAS Number	1258296-60-4
PubChem CID	57519505
IUPAC Name	N-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-pyridinyl]-2,6-dichlorobenzamide
Molecular Formula	C17H14Cl2N6O
Molecular Weight	389.2
XLogP	3.5
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	474

SMILES

CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C17H14Cl2N6O/c1-9-7-14(25-17(20)22-9)24-13-8-10(5-6-21-13)23-16(26)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H4,20,21,22,23,24,25,26)

InChIKey

LNGDQKGREFSTHB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1258296-60-4

CID: 57519505

Formula: C17H14Cl2N6O

MW: 389.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	389.2
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	388.0606145
Monoisotopic Mass	388.0606145
Topological Polar Surface Area	106 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	474
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