N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine

C31H22F3N9 — CID 152552436

About N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine

N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine (PubChem CID 152552436) has the molecular formula C31H22F3N9 and a molecular weight of 577.57 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine
• PubChem CID: 152552436
• Molecular Formula: C31H22F3N9
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine
• SMILES: Cc1ncc(Nc2c(-n3cncn3)cc(-c3ccc(N)cc3)cc2C(F)(F)F)cc1-c1ccc2c(c1)[nH]c1ncncc12
• InChI: InChI=1S/C31H22F3N9/c1-17-24(19-4-7-23-25-13-36-14-39-30(25)42-27(23)9-19)11-22(12-38-17)41-29-26(31(32,33)34)8-20(18-2-5-21(35)6-3-18)10-28(29)43-16-37-15-40-43/h2-16,41H,35H2,1H3,(H,36,39,42)
• InChIKey: YNTMAVDHJCNGAG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
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-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine?

The IUPAC name of N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine (CID 152552436) is N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine.

What is the SMILES notation for N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine?

The canonical SMILES for N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine is Cc1ncc(Nc2c(-n3cncn3)cc(-c3ccc(N)cc3)cc2C(F)(F)F)cc1-c1ccc2c(c1)[nH]c1ncncc12.

What is the InChIKey of N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine?

The InChIKey is YNTMAVDHJCNGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N9/c1-17-24(19-4-7-23-25-13-36-14-39-30(25)42-27(23)9-19)11-22(12-38-17)41-29-26(31(32,33)34)8-20(18-2-5-21(35)6-3-18)10-28(29)43-16-37-15-40-43/h2-16,41H,35H2,1H3,(H,36,39,42).

What are the key properties of N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine?

N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine has a molecular weight of 577.57 g/mol, XLogP of 7.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)phenyl]-6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)pyridin-3-amine is sourced from PubChem (CID 152552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).