7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide

C35H31ClF2N8O2S — CID 164516679

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(N)=O)csc12
InChIInChI=1S/C35H31ClF2N8O2S/c1-20-43-28-17-42-33(44(3)23-9-13-45(14-10-23)19-35(2,37)38)26(16-39)29(28)34(48)46(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-41-30-27(32(40)47)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H2,40,47)
InChIKeyRLRDSDRQBYAEKI-UHFFFAOYSA-N
MW701.20 g/mol
LogP5.61
Rot. Bonds7

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516679) has the molecular formula C35H31ClF2N8O2S and a molecular weight of 701.20 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide
PubChem CID164516679
Molecular FormulaC35H31ClF2N8O2S
Molecular Weight701.20 g/mol
Exact Mass700.19
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(N)=O)csc12
InChIInChI=1S/C35H31ClF2N8O2S/c1-20-43-28-17-42-33(44(3)23-9-13-45(14-10-23)19-35(2,37)38)26(16-39)29(28)34(48)46(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-41-30-27(32(40)47)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H2,40,47)
InChIKeyRLRDSDRQBYAEKI-UHFFFAOYSA-N
XLogP5.61
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.20
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide (CID 164516679) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(N)=O)csc12.
What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is RLRDSDRQBYAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF2N8O2S/c1-20-43-28-17-42-33(44(3)23-9-13-45(14-10-23)19-35(2,37)38)26(16-39)29(28)34(48)46(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-41-30-27(32(40)47)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H2,40,47).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide?
7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 701.20 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).