7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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

C37H32ClF2N7O4S — CID 155571122

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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(C4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C37H32ClF2N7O4S/c1-20-44-30-18-43-34(45(2)23-8-12-46(13-9-23)24-15-25(16-24)51-37(39)40)28(17-41)31(30)35(48)47(20)11-3-4-21-5-6-22(38)14-27(21)26-7-10-42-32-29(36(49)50)19-52-33(26)32/h5-7,10,14,18-19,23-25,37H,8-9,11-13,15-16H2,1-2H3,(H,49,50)
InChIKeyZMPHZULZEYFMRZ-UHFFFAOYSA-N
MW744.22 g/mol
LogP6.32
Rot. Bonds8

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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 155571122) has the molecular formula C37H32ClF2N7O4S and a molecular weight of 744.22 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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 CID155571122
Molecular FormulaC37H32ClF2N7O4S
Molecular Weight744.22 g/mol
Exact Mass743.19
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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(C4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
InChIInChI=1S/C37H32ClF2N7O4S/c1-20-44-30-18-43-34(45(2)23-8-12-46(13-9-23)24-15-25(16-24)51-37(39)40)28(17-41)31(30)35(48)47(20)11-3-4-21-5-6-22(38)14-27(21)26-7-10-42-32-29(36(49)50)19-52-33(26)32/h5-7,10,14,18-19,23-25,37H,8-9,11-13,15-16H2,1-2H3,(H,49,50)
InChIKeyZMPHZULZEYFMRZ-UHFFFAOYSA-N
XLogP6.32
TPSA137.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.22
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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 155571122) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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(C4CC(OC(F)F)C4)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-[3-(difluoromethoxy)cyclobutyl]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 ZMPHZULZEYFMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2N7O4S/c1-20-44-30-18-43-34(45(2)23-8-12-46(13-9-23)24-15-25(16-24)51-37(39)40)28(17-41)31(30)35(48)47(20)11-3-4-21-5-6-22(38)14-27(21)26-7-10-42-32-29(36(49)50)19-52-33(26)32/h5-7,10,14,18-19,23-25,37H,8-9,11-13,15-16H2,1-2H3,(H,49,50).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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-[3-(difluoromethoxy)cyclobutyl]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 744.22 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]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 155571122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).