N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C28H32ClF3N6O — CID 139372421

About N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 139372421) has the molecular formula C28H32ClF3N6O and a molecular weight of 561.05 g/mol. Its IUPAC name is N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 139372421
• Molecular Formula: C28H32ClF3N6O
• Molecular Weight: 561.05 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(N2CCc3c(ncnc3Nc3ccc(OCCCN4CCNCC4)c(Cl)c3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C28H32ClF3N6O/c1-19-3-5-21(16-23(19)28(30,31)32)38-11-7-22-25(17-38)34-18-35-27(22)36-20-4-6-26(24(29)15-20)39-14-2-10-37-12-8-33-9-13-37/h3-6,15-16,18,33H,2,7-14,17H2,1H3,(H,34,35,36)
• InChIKey: FXOKFJAQFWQBTE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.05
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 139372421) is N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is Cc1ccc(N2CCc3c(ncnc3Nc3ccc(OCCCN4CCNCC4)c(Cl)c3)C2)cc1C(F)(F)F.

What is the InChIKey of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FXOKFJAQFWQBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O/c1-19-3-5-21(16-23(19)28(30,31)32)38-11-7-22-25(17-38)34-18-35-27(22)36-20-4-6-26(24(29)15-20)39-14-2-10-37-12-8-33-9-13-37/h3-6,15-16,18,33H,2,7-14,17H2,1H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 561.05 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-methyl-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139372421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).