7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C34H36ClN7O4S2 — CID 171569073

IUPAC7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cc(-c2cc(Cl)ccc2NCCn2c(C)nc3c(c2=O)C[C@@H](N(C)Cc2ccncc2)CC3)c2scc(C(=O)NS(C)(=O)=O)c2n1
InChIInChI=1S/C34H36ClN7O4S2/c1-20-15-26(32-31(38-20)28(19-47-32)33(43)40-48(4,45)46)25-16-23(35)5-7-29(25)37-13-14-42-21(2)39-30-8-6-24(17-27(30)34(42)44)41(3)18-22-9-11-36-12-10-22/h5,7,9-12,15-16,19,24,37H,6,8,13-14,17-18H2,1-4H3,(H,40,43)/t24-/m0/s1
InChIKeyBARSBTHQRDDGIK-DEOSSOPVSA-N
MW706.29 g/mol
LogP4.98
Rot. Bonds10

About 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 171569073) has the molecular formula C34H36ClN7O4S2 and a molecular weight of 706.29 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
PubChem CID171569073
Molecular FormulaC34H36ClN7O4S2
Molecular Weight706.29 g/mol
Exact Mass705.20
IUPAC Name7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cc(-c2cc(Cl)ccc2NCCn2c(C)nc3c(c2=O)C[C@@H](N(C)Cc2ccncc2)CC3)c2scc(C(=O)NS(C)(=O)=O)c2n1
InChIInChI=1S/C34H36ClN7O4S2/c1-20-15-26(32-31(38-20)28(19-47-32)33(43)40-48(4,45)46)25-16-23(35)5-7-29(25)37-13-14-42-21(2)39-30-8-6-24(17-27(30)34(42)44)41(3)18-22-9-11-36-12-10-22/h5,7,9-12,15-16,19,24,37H,6,8,13-14,17-18H2,1-4H3,(H,40,43)/t24-/m0/s1
InChIKeyBARSBTHQRDDGIK-DEOSSOPVSA-N
XLogP4.98
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.29
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
CID 171568732
7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171569093
7-[5-chloro-2-[2-[(6S)-6-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171569010
7-[5-chloro-2-[2-[(6R)-6-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 171568843
7-[5-chloro-2-[2-[(6S)-2,6-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid;4-methoxy-6-methyl-4-(trifluoromethyl)cycloheptene
CID 171568683
methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
CID 171568859
7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
CID 164711286
7-[5-chloro-2-[3-[6-[(3R)-2,2-difluoro-5-azaspiro[2.5]octan-5-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 171569099
tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
CID 155571608
7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
CID 164516690
7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
CID 164516583
7-[5-chloro-2-[3-[6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]prop-1-ynyl]phenyl]-4-methyl-2,3,5,6,7,7a-hexahydrothieno[3,2-b]pyridin-4-ium-3-carboxylic acid
CID 171568592

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 171569073) is 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1cc(-c2cc(Cl)ccc2NCCn2c(C)nc3c(c2=O)C[C@@H](N(C)Cc2ccncc2)CC3)c2scc(C(=O)NS(C)(=O)=O)c2n1.
What is the InChIKey of 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is BARSBTHQRDDGIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H36ClN7O4S2/c1-20-15-26(32-31(38-20)28(19-47-32)33(43)40-48(4,45)46)25-16-23(35)5-7-29(25)37-13-14-42-21(2)39-30-8-6-24(17-27(30)34(42)44)41(3)18-22-9-11-36-12-10-22/h5,7,9-12,15-16,19,24,37H,6,8,13-14,17-18H2,1-4H3,(H,40,43)/t24-/m0/s1.
What are the key properties of 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 706.29 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[(6S)-2-methyl-6-[methyl(pyridin-4-ylmethyl)amino]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethylamino]phenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 171569073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).