[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone

C27H33N7O — CID 18336389

IUPAC[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc2nnc(C(C)(C)Nc3cc(Nc4cccc(C(=O)N5CCCCC5)c4)ccc3C)n2[nH]1
InChIInChI=1S/C27H33N7O/c1-18-11-12-22(28-21-10-8-9-20(16-21)25(35)33-13-6-5-7-14-33)17-23(18)29-27(3,4)26-31-30-24-15-19(2)32-34(24)26/h8-12,15-17,28-29,32H,5-7,13-14H2,1-4H3
InChIKeyFOZKSPURZSCIFI-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.39
Rot. Bonds6

About [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone

[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone (PubChem CID 18336389) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone
PubChem CID18336389
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc2nnc(C(C)(C)Nc3cc(Nc4cccc(C(=O)N5CCCCC5)c4)ccc3C)n2[nH]1
InChIInChI=1S/C27H33N7O/c1-18-11-12-22(28-21-10-8-9-20(16-21)25(35)33-13-6-5-7-14-33)17-23(18)29-27(3,4)26-31-30-24-15-19(2)32-34(24)26/h8-12,15-17,28-29,32H,5-7,13-14H2,1-4H3
InChIKeyFOZKSPURZSCIFI-UHFFFAOYSA-N
XLogP5.39
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

dimethyl 5-[3-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-4-methylanilino]benzene-1,3-dicarboxylate
CID 18336438
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
pyrrolidin-1-yl-[3-(2H-tetrazol-5-ylamino)phenyl]methanone
CID 155954252
3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186178
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
2-[3-(azepane-1-carbonyl)anilino]-N-(2,6-dimethylphenyl)acetamide
CID 54841489
azepan-1-yl-[5-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109241222
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-(azecane-1-carbonyl)benzamide
CID 66696565
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983

Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone (CID 18336389) is [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone is Cc1cc2nnc(C(C)(C)Nc3cc(Nc4cccc(C(=O)N5CCCCC5)c4)ccc3C)n2[nH]1.
What is the InChIKey of [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is FOZKSPURZSCIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-18-11-12-22(28-21-10-8-9-20(16-21)25(35)33-13-6-5-7-14-33)17-23(18)29-27(3,4)26-31-30-24-15-19(2)32-34(24)26/h8-12,15-17,28-29,32H,5-7,13-14H2,1-4H3.
What are the key properties of [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone?
[3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 471.61 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-3-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylamino]anilino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 18336389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).