6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol

C36H49ClF4N12O2 — CID 159231369

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol (PubChem CID 159231369) has the molecular formula C36H49ClF4N12O2 and a molecular weight of 793.31 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol
• PubChem CID: 159231369
• Molecular Formula: C36H49ClF4N12O2
• Molecular Weight: 793.31 g/mol
• Exact Mass: 792.37
• IUPAC Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol
• SMILES: CC1(O)CNC1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC(C)(O)C3)n2)n1
• InChI: InChI=1S/C18H24F2N6O.C14H16ClF2N5.C4H9NO/c1-12-5-8-26(24-12)16-22-14(21-13-3-6-18(19,20)7-4-13)9-15(23-16)25-10-17(2,27)11-25;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-4(6)2-5-3-4/h5,8-9,13,27H,3-4,6-7,10-11H2,1-2H3,(H,21,22,23);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5-6H,2-3H2,1H3
• InChIKey: KSYDHAVKKQOJRH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 166.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol?

The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol (CID 159231369) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol.

What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol?

The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol is CC1(O)CNC1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC(C)(O)C3)n2)n1.

What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol?

The InChIKey is KSYDHAVKKQOJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O.C14H16ClF2N5.C4H9NO/c1-12-5-8-26(24-12)16-22-14(21-13-3-6-18(19,20)7-4-13)9-15(23-16)25-10-17(2,27)11-25;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-4(6)2-5-3-4/h5,8-9,13,27H,3-4,6-7,10-11H2,1-2H3,(H,21,22,23);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5-6H,2-3H2,1H3.

What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol?

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol has a molecular weight of 793.31 g/mol, XLogP of 5.49, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-3-methylazetidin-3-ol;3-methylazetidin-3-ol is sourced from PubChem (CID 159231369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).