7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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

C36H30ClF2N7O4S — CID 164711503

About 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 164711503) has the molecular formula C36H30ClF2N7O4S and a molecular weight of 730.20 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 Name: 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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: 164711503
• Molecular Formula: C36H30ClF2N7O4S
• Molecular Weight: 730.20 g/mol
• Exact Mass: 729.17
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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
• SMILES: Cc1nc2cnc(N(C)[C@@H]3CCN(C4CC(F)(F)C4)C[C@H]3O)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C36H30ClF2N7O4S/c1-19-43-27-16-42-33(44(2)28-8-11-45(17-29(28)47)22-13-36(38,39)14-22)25(15-40)30(27)34(48)46(19)10-3-4-20-5-6-21(37)12-24(20)23-7-9-41-31-26(35(49)50)18-51-32(23)31/h5-7,9,12,16,18,22,28-29,47H,8,10-11,13-14,17H2,1-2H3,(H,49,50)/t28-,29-/m1/s1
• InChIKey: FZELMLCQSMMDGW-FQLXRVMXSA-N
• XLogP: 5.32
• TPSA: 148.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.20
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 164711503) is 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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)[C@@H]3CCN(C4CC(F)(F)C4)C[C@H]3O)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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 FZELMLCQSMMDGW-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H30ClF2N7O4S/c1-19-43-27-16-42-33(44(2)28-8-11-45(17-29(28)47)22-13-36(38,39)14-22)25(15-40)30(27)34(48)46(19)10-3-4-20-5-6-21(37)12-24(20)23-7-9-41-31-26(35(49)50)18-51-32(23)31/h5-7,9,12,16,18,22,28-29,47H,8,10-11,13-14,17H2,1-2H3,(H,49,50)/t28-,29-/m1/s1.

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 730.20 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 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-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-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 164711503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).