N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide

C30H24N6O2S — CID 86680167

IUPACN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3cccnc3)cnc2s1
InChIInChI=1S/C30H24N6O2S/c1-18-9-10-22(34-27(37)19-6-4-8-21(12-19)30(2,3)17-31)13-23(18)36-28(38)26-14-24-29(39-26)33-16-25(35-24)20-7-5-11-32-15-20/h4-16H,1-3H3,(H,34,37)(H,36,38)
InChIKeyHXRCWNYJPFNFDY-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.37
Rot. Bonds6

About N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 86680167) has the molecular formula C30H24N6O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID86680167
Molecular FormulaC30H24N6O2S
Molecular Weight532.63 g/mol
Exact Mass532.17
IUPAC NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3cccnc3)cnc2s1
InChIInChI=1S/C30H24N6O2S/c1-18-9-10-22(34-27(37)19-6-4-8-21(12-19)30(2,3)17-31)13-23(18)36-28(38)26-14-24-29(39-26)33-16-25(35-24)20-7-5-11-32-15-20/h4-16H,1-3H3,(H,34,37)(H,36,38)
InChIKeyHXRCWNYJPFNFDY-UHFFFAOYSA-N
XLogP6.37
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-methylphenyl)-3-(2-cyano-2-methylpropyl)benzamide
CID 59507002
N-(3-{[2-(acetylamino)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino}-4-methylphenyl)-3-(2-cyanoethyl)benzamide
CID 59507062
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 153281464
3-Methyl-N-(2-methyl-5-{[1,3]thiazolo[5,4-B]pyridin-2-YL}phenyl)benzamide
CID 5093024
4-(dimethylamino)-N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzamide
CID 16017251
3-amino-5-oxo-N-quinolin-5-yl-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 155811036
N-(5-cyano-2-phenylthieno[2,3-b]pyridin-4-yl)-1H-indole-5-carboxamide
CID 16123475
6-phenyl-N-pyridin-3-yl-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 60202523
3-amino-6-methyl-N-[2-(4-piperazin-1-yl-3-pyridin-2-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734524
7-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 147985944
7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 153281474

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide (CID 86680167) is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3cccnc3)cnc2s1.
What is the InChIKey of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is HXRCWNYJPFNFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2S/c1-18-9-10-22(34-27(37)19-6-4-8-21(12-19)30(2,3)17-31)13-23(18)36-28(38)26-14-24-29(39-26)33-16-25(35-24)20-7-5-11-32-15-20/h4-16H,1-3H3,(H,34,37)(H,36,38).
What are the key properties of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-3-ylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 86680167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).