N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide

C21H25F2N7OS — CID 176723602

About N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide

N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 176723602) has the molecular formula C21H25F2N7OS and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide
• PubChem CID: 176723602
• Molecular Formula: C21H25F2N7OS
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)C4CCCC(F)(F)C4)C3)n2)sn1
• InChI: InChI=1S/C21H25F2N7OS/c1-13-10-25-19(26-16-8-14(2)29-32-16)27-17(13)30-11-20(12-30,6-7-24)28-18(31)15-4-3-5-21(22,23)9-15/h8,10,15H,3-6,9,11-12H2,1-2H3,(H,28,31)(H,25,26,27)
• InChIKey: ZOTABYQBBPRUSD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide (CID 176723602) is N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)C4CCCC(F)(F)C4)C3)n2)sn1.

What is the InChIKey of N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide?

The InChIKey is ZOTABYQBBPRUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7OS/c1-13-10-25-19(26-16-8-14(2)29-32-16)27-17(13)30-11-20(12-30,6-7-24)28-18(31)15-4-3-5-21(22,23)9-15/h8,10,15H,3-6,9,11-12H2,1-2H3,(H,28,31)(H,25,26,27).

What are the key properties of N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide?

N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 176723602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).