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

C23H22F2N6O — CID 122350027

IUPAC(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C23H22F2N6O/c1-16-27-21(29-20-4-2-3-9-26-20)15-22(28-16)30-10-12-31(13-11-30)23(32)8-5-17-14-18(24)6-7-19(17)25/h2-9,14-15H,10-13H2,1H3,(H,26,27,28,29)/b8-5+
InChIKeyKERHPDKTSSBGEL-VMPITWQZSA-N
MW436.47 g/mol
LogP3.56
Rot. Bonds5

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

(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122350027) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122350027
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C23H22F2N6O/c1-16-27-21(29-20-4-2-3-9-26-20)15-22(28-16)30-10-12-31(13-11-30)23(32)8-5-17-14-18(24)6-7-19(17)25/h2-9,14-15H,10-13H2,1H3,(H,26,27,28,29)/b8-5+
InChIKeyKERHPDKTSSBGEL-VMPITWQZSA-N
XLogP3.56
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351801
(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
(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122351803
(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-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350122
2-cyclopentyl-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349902
6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-N-pyridin-2-ylpyrimidin-4-amine
CID 122350054
1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122350017
(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341680
[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122349768
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349769

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)n1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KERHPDKTSSBGEL-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-16-27-21(29-20-4-2-3-9-26-20)15-22(28-16)30-10-12-31(13-11-30)23(32)8-5-17-14-18(24)6-7-19(17)25/h2-9,14-15H,10-13H2,1H3,(H,26,27,28,29)/b8-5+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 436.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122350027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).