(2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride

C40H60Cl2F4N14O2 — CID 161026788

About (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride

(2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride (PubChem CID 161026788) has the molecular formula C40H60Cl2F4N14O2 and a molecular weight of 915.91 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride
• PubChem CID: 161026788
• Molecular Formula: C40H60Cl2F4N14O2
• Molecular Weight: 915.91 g/mol
• Exact Mass: 914.43
• IUPAC Name: (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride
• SMILES: CC(C)[C@H](N)C(N)=O.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N[C@H](C(N)=O)C(C)C)n2)n1.Cl
• InChI: InChI=1S/C20H29F2N7O.C15H18ClF2N5.C5H12N2O.ClH/c1-11(2)17(18(23)30)25-16-10-15(24-14-5-7-20(21,22)8-6-14)26-19(27-16)29-13(4)9-12(3)28-29;1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11;1-3(2)4(6)5(7)8;/h9-11,14,17H,5-8H2,1-4H3,(H2,23,30)(H2,24,25,26,27);7-8,11H,3-6H2,1-2H3,(H,19,20,21);3-4H,6H2,1-2H3,(H2,7,8);1H/t17-;;4-;/m0.0./s1
• InChIKey: FRNVHDCVXMPNQG-BNMNFWONSA-N
• XLogP: 6.99
• TPSA: 235.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride?

The IUPAC name of (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride (CID 161026788) is (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(N)=O.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N[C@H](C(N)=O)C(C)C)n2)n1.Cl.

What is the InChIKey of (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride?

The InChIKey is FRNVHDCVXMPNQG-BNMNFWONSA-N. The full InChI is InChI=1S/C20H29F2N7O.C15H18ClF2N5.C5H12N2O.ClH/c1-11(2)17(18(23)30)25-16-10-15(24-14-5-7-20(21,22)8-6-14)26-19(27-16)29-13(4)9-12(3)28-29;1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11;1-3(2)4(6)5(7)8;/h9-11,14,17H,5-8H2,1-4H3,(H2,23,30)(H2,24,25,26,27);7-8,11H,3-6H2,1-2H3,(H,19,20,21);3-4H,6H2,1-2H3,(H2,7,8);1H/t17-;;4-;/m0.0./s1.

What are the key properties of (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride?

(2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride has a molecular weight of 915.91 g/mol, XLogP of 6.99, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanamide;6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;(2S)-2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 161026788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).