N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C27H31F3N8O2 — CID 139339548

About N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139339548) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 139339548
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
• InChI: InChI=1S/C27H31F3N8O2/c1-15-18(14-40-37-15)20-8-7-17-22(36-38(24(17)34-20)21-6-4-5-11-39-21)23-19(27(28,29)30)13-31-25(35-23)33-16-9-10-26(2,3)32-12-16/h7-8,13-14,16,21,32H,4-6,9-12H2,1-3H3,(H,31,33,35)/t16-,21?/m0/s1
• InChIKey: HORQKFROGPQKEU-BJQOMGFOSA-N
• XLogP: 5.51
• TPSA: 115.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139339548) is N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.

What is the InChIKey of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is HORQKFROGPQKEU-BJQOMGFOSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-15-18(14-40-37-15)20-8-7-17-22(36-38(24(17)34-20)21-6-4-5-11-39-21)23-19(27(28,29)30)13-31-25(35-23)33-16-9-10-26(2,3)32-12-16/h7-8,13-14,16,21,32H,4-6,9-12H2,1-3H3,(H,31,33,35)/t16-,21?/m0/s1.

What are the key properties of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 556.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139339548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).