7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C30H40N6O3S — CID 166177777

About 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 166177777) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 166177777
• Molecular Formula: C30H40N6O3S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.29
• IUPAC Name: 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncncc12
• InChI: InChI=1S/C30H40N6O3S/c1-17-11-26(40-4)24(29(37)34-17)13-32-30(38)27-19(3)36(28-25(27)12-31-16-33-28)18(2)20-5-7-21(8-6-20)35-14-23(15-35)39-22-9-10-22/h11-12,16,18,20-24H,5-10,13-15H2,1-4H3,(H,32,38)/t18-,20?,21?,24?/m1/s1
• InChIKey: OBEMSNPMSDQYIV-FLEJBNJMSA-N
• XLogP: 4.32
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 166177777) is 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncncc12.

What is the InChIKey of 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is OBEMSNPMSDQYIV-FLEJBNJMSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-17-11-26(40-4)24(29(37)34-17)13-32-30(38)27-19(3)36(28-25(27)12-31-16-33-28)18(2)20-5-7-21(8-6-20)35-14-23(15-35)39-22-9-10-22/h11-12,16,18,20-24H,5-10,13-15H2,1-4H3,(H,32,38)/t18-,20?,21?,24?/m1/s1.

What are the key properties of 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 564.76 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 166177777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).