7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C37H33ClF2N8O4S2 — CID 155463665

IUPAC7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12
InChIInChI=1S/C37H33ClF2N8O4S2/c1-21-44-30-19-43-34(46(2)24-9-13-47(14-10-24)25-16-37(39,40)17-25)28(18-41)31(30)36(50)48(21)12-4-5-22-6-7-23(38)15-27(22)26-8-11-42-32-29(20-53-33(26)32)35(49)45-54(3,51)52/h6-8,11,15,19-20,24-25H,9-10,12-14,16-17H2,1-3H3,(H,45,49)
InChIKeyQYMHJCNNNOKGHG-UHFFFAOYSA-N
MW791.31 g/mol
LogP5.34
Rot. Bonds7

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 155463665) has the molecular formula C37H33ClF2N8O4S2 and a molecular weight of 791.31 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
PubChem CID155463665
Molecular FormulaC37H33ClF2N8O4S2
Molecular Weight791.31 g/mol
Exact Mass790.17
IUPAC Name7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
SMILESCc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12
InChIInChI=1S/C37H33ClF2N8O4S2/c1-21-44-30-19-43-34(46(2)24-9-13-47(14-10-24)25-16-37(39,40)17-25)28(18-41)31(30)36(50)48(21)12-4-5-22-6-7-23(38)15-27(22)26-8-11-42-32-29(20-53-33(26)32)35(49)45-54(3,51)52/h6-8,11,15,19-20,24-25H,9-10,12-14,16-17H2,1-3H3,(H,45,49)
InChIKeyQYMHJCNNNOKGHG-UHFFFAOYSA-N
XLogP5.34
TPSA154.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.31
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[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-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 155463665) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12.
What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is QYMHJCNNNOKGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF2N8O4S2/c1-21-44-30-19-43-34(46(2)24-9-13-47(14-10-24)25-16-37(39,40)17-25)28(18-41)31(30)36(50)48(21)12-4-5-22-6-7-23(38)15-27(22)26-8-11-42-32-29(20-53-33(26)32)35(49)45-54(3,51)52/h6-8,11,15,19-20,24-25H,9-10,12-14,16-17H2,1-3H3,(H,45,49).
What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?
7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 791.31 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 155463665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).