2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile

C32H37ClF4N12 — CID 160897057

About 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile

2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile (PubChem CID 160897057) has the molecular formula C32H37ClF4N12 and a molecular weight of 701.18 g/mol. Its IUPAC name is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile
• PubChem CID: 160897057
• Molecular Formula: C32H37ClF4N12
• Molecular Weight: 701.18 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile
• SMILES: Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CC#N)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.N#CCc1ccn[nH]1
• InChI: InChI=1S/C16H18F2N6.C11H14ClF2N3.C5H5N3/c1-11-10-14(21-12-2-6-16(17,18)7-3-12)22-15(20-11)24-9-5-13(23-24)4-8-19;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;6-3-1-5-2-4-7-8-5/h5,9-10,12H,2-4,6-7H2,1H3,(H,20,21,22);6,8H,2-5H2,1H3,(H,15,16,17);2,4H,1H2,(H,7,8)
• InChIKey: SPABIOCMZCMALZ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 169.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.18
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile?

The IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile (CID 160897057) is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile.

What is the SMILES notation for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile?

The canonical SMILES for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CC#N)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.N#CCc1ccn[nH]1.

What is the InChIKey of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile?

The InChIKey is SPABIOCMZCMALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6.C11H14ClF2N3.C5H5N3/c1-11-10-14(21-12-2-6-16(17,18)7-3-12)22-15(20-11)24-9-5-13(23-24)4-8-19;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;6-3-1-5-2-4-7-8-5/h5,9-10,12H,2-4,6-7H2,1H3,(H,20,21,22);6,8H,2-5H2,1H3,(H,15,16,17);2,4H,1H2,(H,7,8).

What are the key properties of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile?

2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile has a molecular weight of 701.18 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;2-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]acetonitrile;2-(1H-pyrazol-5-yl)acetonitrile is sourced from PubChem (CID 160897057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).