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

C23H24F3N7O — CID 163931017

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163931017) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 163931017
• Molecular Formula: C23H24F3N7O
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CC[C@H](C)NC2)ncc1C(F)(F)F
• InChI: InChI=1S/C23H24F3N7O/c1-11-4-5-14(8-27-11)30-22-29-9-16(23(24,25)26)21(32-22)20-15-6-7-17(31-18(15)10-28-20)19-12(2)33-34-13(19)3/h6-7,9,11,14,27H,4-5,8,10H2,1-3H3,(H,29,30,32)/t11-,14-/m0/s1
• InChIKey: NQAZTKPDZWKKPP-FZMZJTMJSA-N
• XLogP: 4.07
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	4.07
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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163931017) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CC[C@H](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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is NQAZTKPDZWKKPP-FZMZJTMJSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-11-4-5-14(8-27-11)30-22-29-9-16(23(24,25)26)21(32-22)20-15-6-7-17(31-18(15)10-28-20)19-12(2)33-34-13(19)3/h6-7,9,11,14,27H,4-5,8,10H2,1-3H3,(H,29,30,32)/t11-,14-/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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 471.49 g/mol, XLogP of 4.07, 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,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163931017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).