7-[(1R)-1-[4-(3-fluoroazetidin-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

C27H35FN6O2S — CID 166177743

IUPAC7-[(1R)-1-[4-(3-fluoroazetidin-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
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(F)C3)CC2)c2ncncc12
InChIInChI=1S/C27H35FN6O2S/c1-15-9-23(37-4)21(26(35)32-15)11-30-27(36)24-17(3)34(25-22(24)10-29-14-31-25)16(2)18-5-7-20(8-6-18)33-12-19(28)13-33/h9-10,14,16,18-21H,5-8,11-13H2,1-4H3,(H,30,36)/t16-,18?,20?,21?/m1/s1
InChIKeyOPGVUPWJELWBBI-LDBGRGKVSA-N
MW526.68 g/mol
LogP4.11
Rot. Bonds7

About 7-[(1R)-1-[4-(3-fluoroazetidin-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-fluoroazetidin-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 166177743) has the molecular formula C27H35FN6O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is 7-[(1R)-1-[4-(3-fluoroazetidin-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 Name7-[(1R)-1-[4-(3-fluoroazetidin-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 CID166177743
Molecular FormulaC27H35FN6O2S
Molecular Weight526.68 g/mol
Exact Mass526.25
IUPAC Name7-[(1R)-1-[4-(3-fluoroazetidin-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
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(F)C3)CC2)c2ncncc12
InChIInChI=1S/C27H35FN6O2S/c1-15-9-23(37-4)21(26(35)32-15)11-30-27(36)24-17(3)34(25-22(24)10-29-14-31-25)16(2)18-5-7-20(8-6-18)33-12-19(28)13-33/h9-10,14,16,18-21H,5-8,11-13H2,1-4H3,(H,30,36)/t16-,18?,20?,21?/m1/s1
InChIKeyOPGVUPWJELWBBI-LDBGRGKVSA-N
XLogP4.11
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(1R)-1-[4-(3-fluoroazetidin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[4-(3-fluoroazetidin-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-fluoroazetidin-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 166177743) is 7-[(1R)-1-[4-(3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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(F)C3)CC2)c2ncncc12.
What is the InChIKey of 7-[(1R)-1-[4-(3-fluoroazetidin-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 OPGVUPWJELWBBI-LDBGRGKVSA-N. The full InChI is InChI=1S/C27H35FN6O2S/c1-15-9-23(37-4)21(26(35)32-15)11-30-27(36)24-17(3)34(25-22(24)10-29-14-31-25)16(2)18-5-7-20(8-6-18)33-12-19(28)13-33/h9-10,14,16,18-21H,5-8,11-13H2,1-4H3,(H,30,36)/t16-,18?,20?,21?/m1/s1.
What are the key properties of 7-[(1R)-1-[4-(3-fluoroazetidin-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-fluoroazetidin-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 526.68 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[4-(3-fluoroazetidin-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 166177743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).