3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride

C20H26ClN7O — CID 163218276

IUPAC3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C.Cl
InChIInChI=1S/C20H25N7O.ClH/c1-13-9-14(2)11-15(10-13)24-20-23-6-5-16(25-20)17-12-18(27(4)26-17)19(28)22-8-7-21-3;/h5-6,9-12,21H,7-8H2,1-4H3,(H,22,28)(H,23,24,25);1H
InChIKeyNLYHVWNAVFABJF-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride

3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride (PubChem CID 163218276) has the molecular formula C20H26ClN7O and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
PubChem CID163218276
Molecular FormulaC20H26ClN7O
Molecular Weight415.93 g/mol
Exact Mass415.19
IUPAC Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C.Cl
InChIInChI=1S/C20H25N7O.ClH/c1-13-9-14(2)11-15(10-13)24-20-23-6-5-16(25-20)17-12-18(27(4)26-17)19(28)22-8-7-21-3;/h5-6,9-12,21H,7-8H2,1-4H3,(H,22,28)(H,23,24,25);1H
InChIKeyNLYHVWNAVFABJF-UHFFFAOYSA-N
XLogP2.61
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218198
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
CID 163218205
1-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazole-5-carboxylic acid
CID 163218257
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218239
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 163218232
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dichloroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218267
4-(2-bromo-1,3-thiazol-4-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11233745
4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 175710527
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218233
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride (CID 163218276) is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride is CNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C.Cl.
What is the InChIKey of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride?
The InChIKey is NLYHVWNAVFABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.ClH/c1-13-9-14(2)11-15(10-13)24-20-23-6-5-16(25-20)17-12-18(27(4)26-17)19(28)22-8-7-21-3;/h5-6,9-12,21H,7-8H2,1-4H3,(H,22,28)(H,23,24,25);1H.
What are the key properties of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride?
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 163218276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).