2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

C28H31ClF3N7O — CID 145317926

About 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (PubChem CID 145317926) has the molecular formula C28H31ClF3N7O and a molecular weight of 574.05 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 145317926
• Molecular Formula: C28H31ClF3N7O
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CCC3=C(C2)NCN=C3Nc2ccc(OCCCN3CCNCC3)c(C(F)(F)F)c2)cc1Cl
• InChI: InChI=1S/C28H31ClF3N7O/c29-24-15-21(4-2-19(24)16-33)39-10-6-22-25(17-39)35-18-36-27(22)37-20-3-5-26(23(14-20)28(30,31)32)40-13-1-9-38-11-7-34-8-12-38/h2-5,14-15,34-35H,1,6-13,17-18H2,(H,36,37)
• InChIKey: RADQCOIELHZJFX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 87.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (CID 145317926) is 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is N#Cc1ccc(N2CCC3=C(C2)NCN=C3Nc2ccc(OCCCN3CCNCC3)c(C(F)(F)F)c2)cc1Cl.

What is the InChIKey of 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is RADQCOIELHZJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O/c29-24-15-21(4-2-19(24)16-33)39-10-6-22-25(17-39)35-18-36-27(22)37-20-3-5-26(23(14-20)28(30,31)32)40-13-1-9-38-11-7-34-8-12-38/h2-5,14-15,34-35H,1,6-13,17-18H2,(H,36,37).

What are the key properties of 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 574.05 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[4-(3-piperazin-1-ylpropoxy)-3-(trifluoromethyl)anilino]-2,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 145317926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).