1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

C25H27F3N6O2 — CID 175197618

About 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (PubChem CID 175197618) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• PubChem CID: 175197618
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CC=C(c2cnc3nc(C)nc(NC(C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
• InChI: InChI=1S/C25H27F3N6O2/c1-14(17-8-19(25(26,27)28)11-20(29)9-17)31-24-21-10-18(12-30-23(21)32-15(2)33-24)16-4-6-34(7-5-16)22(35)13-36-3/h4,8-12,14H,5-7,13,29H2,1-3H3,(H,30,31,32,33)
• InChIKey: FVRYXLWEBVHWOB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.37
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 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (CID 175197618) is 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is COCC(=O)N1CC=C(c2cnc3nc(C)nc(NC(C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1.

What is the InChIKey of 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The InChIKey is FVRYXLWEBVHWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-14(17-8-19(25(26,27)28)11-20(29)9-17)31-24-21-10-18(12-30-23(21)32-15(2)33-24)16-4-6-34(7-5-16)22(35)13-36-3/h4,8-12,14H,5-7,13,29H2,1-3H3,(H,30,31,32,33).

What are the key properties of 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone has a molecular weight of 500.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 175197618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).