N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide

C17H16N6O — CID 122186139

IUPACN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N6O/c1-3-16(24)19-13-6-4-5-12(10-13)17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23)
InChIKeyXXOBXNIDTITKIH-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.04
Rot. Bonds5

About N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide

N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 122186139) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID122186139
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC NameN-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N6O/c1-3-16(24)19-13-6-4-5-12(10-13)17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23)
InChIKeyXXOBXNIDTITKIH-UHFFFAOYSA-N
XLogP3.04
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Zaleplon
CID 5719
1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)imino]-1,4-dihydropyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 77232197
N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907762
Pyrazolopyridine deriv. 9
CID 6539533
N-(5-phenyl-2H-pyrazolo[3,4-b]pyridin-3-yl)butanamide
CID 6539535
N-(6-(pyridin-4-yl)-1H-indazol-3-yl)butyramide
CID 10085059
5-bromo-N4-(3-cyclopropyl-1H-pyrazol-5-yl)-N2-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 11212221
(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
CU-CPT-8m
CID 15042086
2-N-benzyl-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 24949247
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949399
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949400

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide (CID 122186139) is N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1.
What is the InChIKey of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is XXOBXNIDTITKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-3-16(24)19-13-6-4-5-12(10-13)17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23).
What are the key properties of N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide?
N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 320.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).