(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H30N6O4 — CID 122349906

IUPAC(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(Nc4ccccn4)nc(C)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-18-28-23(30-22-7-5-6-10-27-22)17-24(29-18)31-11-13-32(14-12-31)25(33)9-8-19-15-20(34-2)26(36-4)21(16-19)35-3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29,30)/b9-8+
InChIKeyHZFFLBOINPVVEG-CMDGGOBGSA-N
MW490.56 g/mol
LogP3.31
Rot. Bonds8

About (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122349906) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID122349906
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(Nc4ccccn4)nc(C)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-18-28-23(30-22-7-5-6-10-27-22)17-24(29-18)31-11-13-32(14-12-31)25(33)9-8-19-15-20(34-2)26(36-4)21(16-19)35-3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29,30)/b9-8+
InChIKeyHZFFLBOINPVVEG-CMDGGOBGSA-N
XLogP3.31
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350027
(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350433
2-cyclopentyl-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349902
(E)-3-(2-fluorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350443
N-(4-methoxy-2-methylphenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800266
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122349367
(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350122
1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122350017
(E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122345414
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 121064963
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 121060149
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122349906) is (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3cc(Nc4ccccn4)nc(C)n3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HZFFLBOINPVVEG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-18-28-23(30-22-7-5-6-10-27-22)17-24(29-18)31-11-13-32(14-12-31)25(33)9-8-19-15-20(34-2)26(36-4)21(16-19)35-3/h5-10,15-17H,11-14H2,1-4H3,(H,27,28,29,30)/b9-8+.
What are the key properties of (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 490.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122349906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).