7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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

C34H29ClF2N8O2S — CID 164516393

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(N)=O)csc12
InChIInChI=1S/C34H29ClF2N8O2S/c1-19-42-27-16-41-33(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-40-30-26(32(39)46)18-48-31(23)30/h5-7,10,14,16,18,22,28H,8-9,11-13,17H2,1-2H3,(H2,39,46)
InChIKeyFEUAJFWQYCNQHV-UHFFFAOYSA-N
MW687.18 g/mol
LogP5.22
Rot. Bonds7

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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-difluoroethyl)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 164516393) has the molecular formula C34H29ClF2N8O2S and a molecular weight of 687.18 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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-difluoroethyl)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 CID164516393
Molecular FormulaC34H29ClF2N8O2S
Molecular Weight687.18 g/mol
Exact Mass686.18
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(N)=O)csc12
InChIInChI=1S/C34H29ClF2N8O2S/c1-19-42-27-16-41-33(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-40-30-26(32(39)46)18-48-31(23)30/h5-7,10,14,16,18,22,28H,8-9,11-13,17H2,1-2H3,(H2,39,46)
InChIKeyFEUAJFWQYCNQHV-UHFFFAOYSA-N
XLogP5.22
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.18
LogP ≤ 55.22
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-difluoroethyl)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-difluoroethyl)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-difluoroethyl)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 164516393) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)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(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-difluoroethyl)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 FEUAJFWQYCNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N8O2S/c1-19-42-27-16-41-33(43(2)22-8-12-44(13-9-22)17-28(36)37)25(15-38)29(27)34(47)45(19)11-3-4-20-5-6-21(35)14-24(20)23-7-10-40-30-26(32(39)46)18-48-31(23)30/h5-7,10,14,16,18,22,28H,8-9,11-13,17H2,1-2H3,(H2,39,46).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoroethyl)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-difluoroethyl)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 687.18 g/mol, XLogP of 5.22, 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-difluoroethyl)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 164516393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).