4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one

C20H26N6O — CID 90456817

IUPAC4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
SMILESCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CC(C)=O
InChIInChI=1S/C20H26N6O/c1-15(27)4-5-16-14-22-20(24-19(16)21-2)23-17-6-8-18(9-7-17)26-12-10-25(3)11-13-26/h4-9,14H,10-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyQZBUYHAGVJPATN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.62
Rot. Bonds6

About 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one

4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one (PubChem CID 90456817) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
PubChem CID90456817
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
SMILESCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CC(C)=O
InChIInChI=1S/C20H26N6O/c1-15(27)4-5-16-14-22-20(24-19(16)21-2)23-17-6-8-18(9-7-17)26-12-10-25(3)11-13-26/h4-9,14H,10-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyQZBUYHAGVJPATN-UHFFFAOYSA-N
XLogP2.62
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 121301818
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629
(E)-3-[3-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]prop-2-enamide
CID 162352566
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one?
The IUPAC name of 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one (CID 90456817) is 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one.
What is the SMILES notation for 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one?
The canonical SMILES for 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one is CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CC(C)=O.
What is the InChIKey of 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one?
The InChIKey is QZBUYHAGVJPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-15(27)4-5-16-14-22-20(24-19(16)21-2)23-17-6-8-18(9-7-17)26-12-10-25(3)11-13-26/h4-9,14H,10-13H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one?
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one is sourced from PubChem (CID 90456817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).