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

C36H32ClF2N7O3S — CID 155571129

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c2c1C#N)C1CCN(CC(C)(F)F)CC1
InChIInChI=1S/C36H32ClF2N7O3S/c1-4-45(24-10-14-44(15-11-24)20-36(3,38)39)33-27(17-40)30-29(18-42-33)43-21(2)46(34(30)47)13-5-6-22-7-8-23(37)16-26(22)25-9-12-41-31-28(35(48)49)19-50-32(25)31/h7-9,12,16,18-19,24H,4,10-11,13-15,20H2,1-3H3,(H,48,49)
InChIKeyRMBDVORSVMCXPM-UHFFFAOYSA-N
MW716.21 g/mol
LogP6.60
Rot. Bonds8

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-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]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571129) has the molecular formula C36H32ClF2N7O3S and a molecular weight of 716.21 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-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]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
PubChem CID155571129
Molecular FormulaC36H32ClF2N7O3S
Molecular Weight716.21 g/mol
Exact Mass715.19
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
SMILESCCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c2c1C#N)C1CCN(CC(C)(F)F)CC1
InChIInChI=1S/C36H32ClF2N7O3S/c1-4-45(24-10-14-44(15-11-24)20-36(3,38)39)33-27(17-40)30-29(18-42-33)43-21(2)46(34(30)47)13-5-6-22-7-8-23(37)16-26(22)25-9-12-41-31-28(35(48)49)19-50-32(25)31/h7-9,12,16,18-19,24H,4,10-11,13-15,20H2,1-3H3,(H,48,49)
InChIKeyRMBDVORSVMCXPM-UHFFFAOYSA-N
XLogP6.60
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.21
LogP ≤ 56.60
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]-ethylamino]-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]-ethylamino]-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]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571129) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-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]-ethylamino]-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]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c2c1C#N)C1CCN(CC(C)(F)F)CC1.
What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-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 RMBDVORSVMCXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF2N7O3S/c1-4-45(24-10-14-44(15-11-24)20-36(3,38)39)33-27(17-40)30-29(18-42-33)43-21(2)46(34(30)47)13-5-6-22-7-8-23(37)16-26(22)25-9-12-41-31-28(35(48)49)19-50-32(25)31/h7-9,12,16,18-19,24H,4,10-11,13-15,20H2,1-3H3,(H,48,49).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-ethylamino]-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]-ethylamino]-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 716.21 g/mol, XLogP of 6.60, 8 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]-ethylamino]-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 155571129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).