[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone

C28H31FN6O — CID 92993067

IUPAC[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc2nc(N3CCN(C(=O)c4cccc(F)c4)[C@@H](C)C3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C28H31FN6O/c1-18-11-12-24-23(15-18)26-32-31-25(20-7-4-3-5-8-20)35(26)28(30-24)33-13-14-34(19(2)17-33)27(36)21-9-6-10-22(29)16-21/h6,9-12,15-16,19-20H,3-5,7-8,13-14,17H2,1-2H3/t19-/m0/s1
InChIKeyXYIYFWMSIHZFTD-IBGZPJMESA-N
MW486.60 g/mol
LogP5.12
Rot. Bonds3

About [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone

[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 92993067) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID92993067
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc2nc(N3CCN(C(=O)c4cccc(F)c4)[C@@H](C)C3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C28H31FN6O/c1-18-11-12-24-23(15-18)26-32-31-25(20-7-4-3-5-8-20)35(26)28(30-24)33-13-14-34(19(2)17-33)27(36)21-9-6-10-22(29)16-21/h6,9-12,15-16,19-20H,3-5,7-8,13-14,17H2,1-2H3/t19-/m0/s1
InChIKeyXYIYFWMSIHZFTD-IBGZPJMESA-N
XLogP5.12
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864898
(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 92993020
cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42864925
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864326
8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865037
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone (CID 92993067) is [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone is Cc1ccc2nc(N3CCN(C(=O)c4cccc(F)c4)[C@@H](C)C3)n3c(C4CCCCC4)nnc3c2c1.
What is the InChIKey of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is XYIYFWMSIHZFTD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31FN6O/c1-18-11-12-24-23(15-18)26-32-31-25(20-7-4-3-5-8-20)35(26)28(30-24)33-13-14-34(19(2)17-33)27(36)21-9-6-10-22(29)16-21/h6,9-12,15-16,19-20H,3-5,7-8,13-14,17H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 486.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 92993067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).