N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C28H31F3N6O — CID 23537186

About N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537186) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 23537186
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CN(C)CCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)ccc1C(C)(C)C
• InChI: InChI=1S/C28H31F3N6O/c1-27(2,3)20-10-9-19(15-23(20)38-13-7-12-37(4)5)36-26-25-22(34-17-35-26)14-18(16-33-25)24-21(28(29,30)31)8-6-11-32-24/h6,8-11,14-17H,7,12-13H2,1-5H3,(H,34,35,36)
• InChIKey: FNOXOACWAFTYPS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537186) is N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CN(C)CCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)ccc1C(C)(C)C.

What is the InChIKey of N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is FNOXOACWAFTYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-27(2,3)20-10-9-19(15-23(20)38-13-7-12-37(4)5)36-26-25-22(34-17-35-26)14-18(16-33-25)24-21(28(29,30)31)8-6-11-32-24/h6,8-11,14-17H,7,12-13H2,1-5H3,(H,34,35,36).

What are the key properties of N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-3-[3-(dimethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).