[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C19H22N8O3S — CID 174362572

IUPAC[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(CN)nc(-c3ccc(-n4ccnn4)cc3)n2)CC1
InChIInChI=1S/C19H22N8O3S/c1-31(29,30)26-10-8-25(9-11-26)19(28)17-12-15(13-20)22-18(23-17)14-2-4-16(5-3-14)27-7-6-21-24-27/h2-7,12H,8-11,13,20H2,1H3
InChIKeyDXYKGCQJRQREFP-UHFFFAOYSA-N
MW442.51 g/mol
LogP-0.10
Rot. Bonds5

About [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 174362572) has the molecular formula C19H22N8O3S and a molecular weight of 442.51 g/mol. Its IUPAC name is [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID174362572
Molecular FormulaC19H22N8O3S
Molecular Weight442.51 g/mol
Exact Mass442.15
IUPAC Name[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(CN)nc(-c3ccc(-n4ccnn4)cc3)n2)CC1
InChIInChI=1S/C19H22N8O3S/c1-31(29,30)26-10-8-25(9-11-26)19(28)17-12-15(13-20)22-18(23-17)14-2-4-16(5-3-14)27-7-6-21-24-27/h2-7,12H,8-11,13,20H2,1H3
InChIKeyDXYKGCQJRQREFP-UHFFFAOYSA-N
XLogP-0.10
TPSA140.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone 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

[6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171743607
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171743918
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 43066521
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 117426104
(4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone
CID 171743630
5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393453
6-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 165141445
(4-ethylsulfonylpiperazin-1-yl)-(1-phenylpyrazol-3-yl)methanone
CID 51100591
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
(6-chloropyrazin-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 106550918

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 174362572) is [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(CN)nc(-c3ccc(-n4ccnn4)cc3)n2)CC1.
What is the InChIKey of [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is DXYKGCQJRQREFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-31(29,30)26-10-8-25(9-11-26)19(28)17-12-15(13-20)22-18(23-17)14-2-4-16(5-3-14)27-7-6-21-24-27/h2-7,12H,8-11,13,20H2,1H3.
What are the key properties of [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 442.51 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-2-[4-(triazol-1-yl)phenyl]pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 174362572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).