[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C26H28N6O3 — CID 42864925

IUPAC[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4ccccc4c4nnc(C5CC5)n34)CC2C)c1
InChIInChI=1S/C26H28N6O3/c1-16-15-30(10-11-31(16)25(33)18-12-19(34-2)14-20(13-18)35-3)26-27-22-7-5-4-6-21(22)24-29-28-23(32(24)26)17-8-9-17/h4-7,12-14,16-17H,8-11,15H2,1-3H3
InChIKeyRFRBPBDJOQAXSM-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.52
Rot. Bonds5

About [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 42864925) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID42864925
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4ccccc4c4nnc(C5CC5)n34)CC2C)c1
InChIInChI=1S/C26H28N6O3/c1-16-15-30(10-11-31(16)25(33)18-12-19(34-2)14-20(13-18)35-3)26-27-22-7-5-4-6-21(22)24-29-28-23(32(24)26)17-8-9-17/h4-7,12-14,16-17H,8-11,15H2,1-3H3
InChIKeyRFRBPBDJOQAXSM-UHFFFAOYSA-N
XLogP3.52
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
(2-fluorophenyl)-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 92993731
[(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
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
(2-chlorophenyl)-[2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 42864853
(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-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991
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
(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864898
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 42864925) is [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3nc4ccccc4c4nnc(C5CC5)n34)CC2C)c1.
What is the InChIKey of [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is RFRBPBDJOQAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-15-30(10-11-31(16)25(33)18-12-19(34-2)14-20(13-18)35-3)26-27-22-7-5-4-6-21(22)24-29-28-23(32(24)26)17-8-9-17/h4-7,12-14,16-17H,8-11,15H2,1-3H3.
What are the key properties of [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 472.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 42864925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).