6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine

C44H67ClF4N14 — CID 159990460

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine (PubChem CID 159990460) has the molecular formula C44H67ClF4N14 and a molecular weight of 903.56 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine
• PubChem CID: 159990460
• Molecular Formula: C44H67ClF4N14
• Molecular Weight: 903.56 g/mol
• Exact Mass: 902.53
• IUPAC Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine
• SMILES: CCN1CCCCC(N)C1.CCN1CCCCC(Nc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)n2)C1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C22H33F2N7.C14H16ClF2N5.C8H18N2/c1-3-30-12-5-4-6-18(15-30)26-20-14-19(25-17-7-10-22(23,24)11-8-17)27-21(28-20)31-13-9-16(2)29-31;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;1-2-10-6-4-3-5-8(9)7-10/h9,13-14,17-18H,3-8,10-12,15H2,1-2H3,(H2,25,26,27,28);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);8H,2-7,9H2,1H3
• InChIKey: OGWPXBLHXCAKCA-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 155.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.56
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
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;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine?

The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine (CID 159990460) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine.

What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine?

The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine is CCN1CCCCC(N)C1.CCN1CCCCC(Nc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)n2)C1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine?

The InChIKey is OGWPXBLHXCAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N7.C14H16ClF2N5.C8H18N2/c1-3-30-12-5-4-6-18(15-30)26-20-14-19(25-17-7-10-22(23,24)11-8-17)27-21(28-20)31-13-9-16(2)29-31;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;1-2-10-6-4-3-5-8(9)7-10/h9,13-14,17-18H,3-8,10-12,15H2,1-2H3,(H2,25,26,27,28);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);8H,2-7,9H2,1H3.

What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine?

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine has a molecular weight of 903.56 g/mol, XLogP of 8.68, 10 rotatable bonds, 4 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;6-N-(4,4-difluorocyclohexyl)-4-N-(1-ethylazepan-3-yl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;1-ethylazepan-3-amine is sourced from PubChem (CID 159990460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).