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

C23H27N7O2 — CID 58264021

IUPAC1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H27N7O2/c1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)
InChIKeyXKVNBUCTUWHEJM-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.09
Rot. Bonds8

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

1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one (PubChem CID 58264021) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
PubChem CID58264021
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H27N7O2/c1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)
InChIKeyXKVNBUCTUWHEJM-UHFFFAOYSA-N
XLogP3.09
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
CID 122186141
1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one
CID 59611748
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138665084
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 25128353
2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 166633545
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90147349
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147364
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147403
2-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
CID 158429950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one (CID 58264021) is 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is XKVNBUCTUWHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28).
What are the key properties of 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 433.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 58264021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).