6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one

C25H29F3N6O2 — CID 171356152

About 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one

6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171356152) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171356152
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
• InChI: InChI=1S/C25H29F3N6O2/c1-13(17-9-18(25(26,27)28)11-19(29)10-17)30-22-21-12-20(16-5-7-34(8-6-16)15(3)35)24(36)33(4)23(21)32-14(2)31-22/h9-13,16H,5-8,29H2,1-4H3,(H,30,31,32)/t13-/m1/s1
• InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
• XLogP: 4.14
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one (CID 171356152) is 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1.

What is the InChIKey of 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CANNEHAOSZSHJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-13(17-9-18(25(26,27)28)11-19(29)10-17)30-22-21-12-20(16-5-7-34(8-6-16)15(3)35)24(36)33(4)23(21)32-14(2)31-22/h9-13,16H,5-8,29H2,1-4H3,(H,30,31,32)/t13-/m1/s1.

What are the key properties of 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one?

6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 502.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-acetylpiperidin-4-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171356152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).