4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide

C27H24ClN7O — CID 66677029

IUPAC4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H24ClN7O/c28-20-12-18-10-11-21(15-4-2-1-3-5-15)33-22(18)13-19(20)23-24-25(29)31-14-32-35(24)27(34-23)17-8-6-16(7-9-17)26(30)36/h1-5,10-14,16-17H,6-9H2,(H2,30,36)(H2,29,31,32)
InChIKeyATRBOQYOTQQOKR-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.00
Rot. Bonds4

About 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide

4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide (PubChem CID 66677029) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
PubChem CID66677029
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H24ClN7O/c28-20-12-18-10-11-21(15-4-2-1-3-5-15)33-22(18)13-19(20)23-24-25(29)31-14-32-35(24)27(34-23)17-8-6-16(7-9-17)26(30)36/h1-5,10-14,16-17H,6-9H2,(H2,30,36)(H2,29,31,32)
InChIKeyATRBOQYOTQQOKR-UHFFFAOYSA-N
XLogP5.00
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide (CID 66677029) is 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(c2nc(-c3cc4nc(-c5ccccc5)ccc4cc3Cl)c3c(N)ncnn23)CC1.
What is the InChIKey of 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide?
The InChIKey is ATRBOQYOTQQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c28-20-12-18-10-11-21(15-4-2-1-3-5-15)33-22(18)13-19(20)23-24-25(29)31-14-32-35(24)27(34-23)17-8-6-16(7-9-17)26(30)36/h1-5,10-14,16-17H,6-9H2,(H2,30,36)(H2,29,31,32).
What are the key properties of 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide?
4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide has a molecular weight of 497.99 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66677029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).