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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide

C38H35ClF2N8O5S2 — CID 155463594

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]-N-(oxetan-3-ylsulfonyl)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(=O)NS(=O)(=O)C3COC3)csc12
InChIInChI=1S/C38H35ClF2N8O5S2/c1-22-45-31-17-44-35(47(3)25-9-13-48(14-10-25)21-38(2,40)41)29(16-42)32(31)37(51)49(22)12-4-5-23-6-7-24(39)15-28(23)27-8-11-43-33-30(20-55-34(27)33)36(50)46-56(52,53)26-18-54-19-26/h6-8,11,15,17,20,25-26H,9-10,12-14,18-19,21H2,1-3H3,(H,46,50)
InChIKeyDEBGNGAPPGRKJA-UHFFFAOYSA-N
MW821.33 g/mol
LogP4.97
Rot. Bonds9

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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 155463594) has the molecular formula C38H35ClF2N8O5S2 and a molecular weight of 821.33 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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide
PubChem CID155463594
Molecular FormulaC38H35ClF2N8O5S2
Molecular Weight821.33 g/mol
Exact Mass820.18
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]-N-(oxetan-3-ylsulfonyl)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(=O)NS(=O)(=O)C3COC3)csc12
InChIInChI=1S/C38H35ClF2N8O5S2/c1-22-45-31-17-44-35(47(3)25-9-13-48(14-10-25)21-38(2,40)41)29(16-42)32(31)37(51)49(22)12-4-5-23-6-7-24(39)15-28(23)27-8-11-43-33-30(20-55-34(27)33)36(50)46-56(52,53)26-18-54-19-26/h6-8,11,15,17,20,25-26H,9-10,12-14,18-19,21H2,1-3H3,(H,46,50)
InChIKeyDEBGNGAPPGRKJA-UHFFFAOYSA-N
XLogP4.97
TPSA163.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide (CID 155463594) 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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)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(=O)NS(=O)(=O)C3COC3)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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is DEBGNGAPPGRKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClF2N8O5S2/c1-22-45-31-17-44-35(47(3)25-9-13-48(14-10-25)21-38(2,40)41)29(16-42)32(31)37(51)49(22)12-4-5-23-6-7-24(39)15-28(23)27-8-11-43-33-30(20-55-34(27)33)36(50)46-56(52,53)26-18-54-19-26/h6-8,11,15,17,20,25-26H,9-10,12-14,18-19,21H2,1-3H3,(H,46,50).
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]-N-(oxetan-3-ylsulfonyl)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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 821.33 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 13 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]-N-(oxetan-3-ylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 155463594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).