(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one

C27H32N6O — CID 129428667

IUPAC(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)C[C@H]1C)c1ccccc1
InChIInChI=1S/C27H32N6O/c1-5-21(20-11-7-6-8-12-20)26(34)32-16-15-31(17-19(32)4)27-28-23-14-10-9-13-22(23)25-30-29-24(18(2)3)33(25)27/h6-14,18-19,21H,5,15-17H2,1-4H3/t19-,21+/m1/s1
InChIKeyJRUIDJSJNKIDNE-CTNGQTDRSA-N
MW456.59 g/mol
LogP4.63
Rot. Bonds5

About (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 129428667) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID129428667
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)C[C@H]1C)c1ccccc1
InChIInChI=1S/C27H32N6O/c1-5-21(20-11-7-6-8-12-20)26(34)32-16-15-31(17-19(32)4)27-28-23-14-10-9-13-22(23)25-30-29-24(18(2)3)33(25)27/h6-14,18-19,21H,5,15-17H2,1-4H3/t19-,21+/m1/s1
InChIKeyJRUIDJSJNKIDNE-CTNGQTDRSA-N
XLogP4.63
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 129428668
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
2-methoxy-1-[(2S)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]ethanone
CID 92993829
N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide
CID 42864970
(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
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
(2S)-1-[(2S)-4-[8-chloro-3-(methoxymethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 92993005
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 46064475
cyclopentyl-[(2R)-2-methyl-4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 92993144
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 129428667) is (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)C[C@H]1C)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is JRUIDJSJNKIDNE-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H32N6O/c1-5-21(20-11-7-6-8-12-20)26(34)32-16-15-31(17-19(32)4)27-28-23-14-10-9-13-22(23)25-30-29-24(18(2)3)33(25)27/h6-14,18-19,21H,5,15-17H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 456.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 129428667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).