4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one

C19H21N7O — CID 143605485

IUPAC4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(NCC(=O)C=C(N)c2ccccc2)n1
InChIInChI=1S/C19H21N7O/c1-12-8-17(23-18-9-13(2)25-26-18)24-19(22-12)21-11-15(27)10-16(20)14-6-4-3-5-7-14/h3-10H,11,20H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyALDQENBMIWOWBU-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.54
Rot. Bonds7

About 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one

4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one (PubChem CID 143605485) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one
PubChem CID143605485
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(NCC(=O)C=C(N)c2ccccc2)n1
InChIInChI=1S/C19H21N7O/c1-12-8-17(23-18-9-13(2)25-26-18)24-19(22-12)21-11-15(27)10-16(20)14-6-4-3-5-7-14/h3-10H,11,20H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyALDQENBMIWOWBU-UHFFFAOYSA-N
XLogP2.54
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-phenylmethanone
CID 170985113
6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(phenylsulfanylmethyl)pyrimidin-4-amine
CID 20604303
N-(5-methyl-1H-pyrazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110463355
(Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one
CID 145495680
(2Z)-1-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylpenta-2,4-dien-2-olate
CID 143702152
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-methylsulfonylpyrimidin-4-amine
CID 90161199
2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine
CID 89234413
N-methyl-N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]benzamide
CID 47289765
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine
CID 89265487
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?
The IUPAC name of 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one (CID 143605485) is 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one.
What is the SMILES notation for 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?
The canonical SMILES for 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one is Cc1cc(Nc2cc(C)[nH]n2)nc(NCC(=O)C=C(N)c2ccccc2)n1.
What is the InChIKey of 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?
The InChIKey is ALDQENBMIWOWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-13(2)25-26-18)24-19(22-12)21-11-15(27)10-16(20)14-6-4-3-5-7-14/h3-10H,11,20H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?
4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one has a molecular weight of 363.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 143605485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).