(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one

C21H24N6O — CID 35757512

IUPAC(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C21H24N6O/c1-15-19-20(25(3)24-15)21(23-16(2)22-19)27-13-11-26(12-14-27)18(28)10-9-17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b10-9+
InChIKeyCCEHEVYZTNVKEJ-MDZDMXLPSA-N
MW376.46 g/mol
LogP2.34
Rot. Bonds3

About (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 35757512) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID35757512
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C21H24N6O/c1-15-19-20(25(3)24-15)21(23-16(2)22-19)27-13-11-26(12-14-27)18(28)10-9-17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b10-9+
InChIKeyCCEHEVYZTNVKEJ-MDZDMXLPSA-N
XLogP2.34
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-7-pyrrolidin-1-ylpyrazolo[4,5-d]pyrimidine
CID 39893215
[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 35757596
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759830
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 35758499
7-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine
CID 35757492
N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide
CID 35758483
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1027514

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one (CID 35757512) is (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one is Cc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2c(n1)c(C)nn2C.
What is the InChIKey of (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CCEHEVYZTNVKEJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-19-20(25(3)24-15)21(23-16(2)22-19)27-13-11-26(12-14-27)18(28)10-9-17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b10-9+.
What are the key properties of (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 35757512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).