N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine

C25H31F3N8 — CID 176726175

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 176726175) has the molecular formula C25H31F3N8 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 176726175
• Molecular Formula: C25H31F3N8
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(Nc1nc(N2CCN(C)CC2)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H31F3N8/c1-16(17-11-18(25(26,27)28)13-19(29)12-17)31-23-20-14-22(35-5-3-4-6-35)30-15-21(20)32-24(33-23)36-9-7-34(2)8-10-36/h11-16H,3-10,29H2,1-2H3,(H,31,32,33)
• InChIKey: OAWNURBLJMXVHS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 86.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (CID 176726175) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is CC(Nc1nc(N2CCN(C)CC2)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is OAWNURBLJMXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8/c1-16(17-11-18(25(26,27)28)13-19(29)12-17)31-23-20-14-22(35-5-3-4-6-35)30-15-21(20)32-24(33-23)36-9-7-34(2)8-10-36/h11-16H,3-10,29H2,1-2H3,(H,31,32,33).

What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 500.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176726175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).