4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H26F3N7O — CID 163997066

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163997066) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 163997066
• Molecular Formula: C24H26F3N7O
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.22
• IUPAC Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CCC(C)(C)NC2)ncc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N7O/c1-12-19(13(2)35-34-12)17-6-5-15-18(32-17)11-28-20(15)21-16(24(25,26)27)10-29-22(33-21)31-14-7-8-23(3,4)30-9-14/h5-6,10,14,30H,7-9,11H2,1-4H3,(H,29,31,33)/t14-/m0/s1
• InChIKey: IRVMCXPHWHMTHN-AWEZNQCLSA-N
• XLogP: 4.46
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163997066) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CCC(C)(C)NC2)ncc1C(F)(F)F.

What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is IRVMCXPHWHMTHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-12-19(13(2)35-34-12)17-6-5-15-18(32-17)11-28-20(15)21-16(24(25,26)27)10-29-22(33-21)31-14-7-8-23(3,4)30-9-14/h5-6,10,14,30H,7-9,11H2,1-4H3,(H,29,31,33)/t14-/m0/s1.

What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 485.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163997066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).