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-carboxylic acid

C35H30ClF2N7O3S — CID 155463593

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-carboxylic acid
SMILESCc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-32(43(3)23-9-13-44(14-10-23)19-35(2,37)38)26(16-39)29(28)33(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-30-27(34(47)48)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H,47,48)
InChIKeyDEOHCMPOFREDMQ-UHFFFAOYSA-N
MW702.19 g/mol
LogP6.21
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-carboxylic acid

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-carboxylic acid (PubChem CID 155463593) has the molecular formula C35H30ClF2N7O3S and a molecular weight of 702.19 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-carboxylic acid.

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-carboxylic acid
PubChem CID155463593
Molecular FormulaC35H30ClF2N7O3S
Molecular Weight702.19 g/mol
Exact Mass701.18
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]thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-32(43(3)23-9-13-44(14-10-23)19-35(2,37)38)26(16-39)29(28)33(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-30-27(34(47)48)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H,47,48)
InChIKeyDEOHCMPOFREDMQ-UHFFFAOYSA-N
XLogP6.21
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.19
LogP ≤ 56.21
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-carboxylic acid 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-carboxylic acid?
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-carboxylic acid (CID 155463593) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is Cc1nc2cnc(N(C)C3CCN(CC(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)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-carboxylic acid?
The InChIKey is DEOHCMPOFREDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF2N7O3S/c1-20-42-28-17-41-32(43(3)23-9-13-44(14-10-23)19-35(2,37)38)26(16-39)29(28)33(46)45(20)12-4-5-21-6-7-22(36)15-25(21)24-8-11-40-30-27(34(47)48)18-49-31(24)30/h6-8,11,15,17-18,23H,9-10,12-14,19H2,1-3H3,(H,47,48).
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-carboxylic acid?
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-carboxylic acid has a molecular weight of 702.19 g/mol, XLogP of 6.21, 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-carboxylic acid is sourced from PubChem (CID 155463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).