N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide

C17H21N7O — CID 141378227

IUPACN-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC(Nc2ccnc(Nc3cnn(C)c3)n2)CC1
InChIInChI=1S/C17H21N7O/c1-3-16(25)21-13-6-4-12(5-7-13)20-15-8-9-18-17(23-15)22-14-10-19-24(2)11-14/h1,8-13H,4-7H2,2H3,(H,21,25)(H2,18,20,22,23)
InChIKeyHZRJKRWTJWDBHE-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.43
Rot. Bonds5

About N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide

N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide (PubChem CID 141378227) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
PubChem CID141378227
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC(Nc2ccnc(Nc3cnn(C)c3)n2)CC1
InChIInChI=1S/C17H21N7O/c1-3-16(25)21-13-6-4-12(5-7-13)20-15-8-9-18-17(23-15)22-14-10-19-24(2)11-14/h1,8-13H,4-7H2,2H3,(H,21,25)(H2,18,20,22,23)
InChIKeyHZRJKRWTJWDBHE-UHFFFAOYSA-N
XLogP1.43
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide with MolForge

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Related Compounds

cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
CID 118390113
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 123298903
4-N-(4-methylpiperidin-4-yl)-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 150943685
1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 151572944
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
4-N-cyclopropyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882308
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The IUPAC name of N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide (CID 141378227) is N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide.
What is the SMILES notation for N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The canonical SMILES for N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide is C#CC(=O)NC1CCC(Nc2ccnc(Nc3cnn(C)c3)n2)CC1.
What is the InChIKey of N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The InChIKey is HZRJKRWTJWDBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-3-16(25)21-13-6-4-12(5-7-13)20-15-8-9-18-17(23-15)22-14-10-19-24(2)11-14/h1,8-13H,4-7H2,2H3,(H,21,25)(H2,18,20,22,23).
What are the key properties of N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide has a molecular weight of 339.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide is sourced from PubChem (CID 141378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).