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

C23H26F3N7 — CID 176726156

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

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 176726156) has the molecular formula C23H26F3N7 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-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-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 176726156
• Molecular Formula: C23H26F3N7
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(Nc1nc(N2CCC2)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H26F3N7/c1-14(15-9-16(23(24,25)26)11-17(27)10-15)29-21-18-12-20(32-5-2-3-6-32)28-13-19(18)30-22(31-21)33-7-4-8-33/h9-14H,2-8,27H2,1H3,(H,29,30,31)
• InChIKey: LSIYKBZGCQHBCS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 83.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	4.61
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 N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-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-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (CID 176726156) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-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-(azetidin-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-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is CC(Nc1nc(N2CCC2)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-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is LSIYKBZGCQHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7/c1-14(15-9-16(23(24,25)26)11-17(27)10-15)29-21-18-12-20(32-5-2-3-6-32)28-13-19(18)30-22(31-21)33-7-4-8-33/h9-14H,2-8,27H2,1H3,(H,29,30,31).

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

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 457.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176726156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).