8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C25H34FN7O — CID 162351821

IUPAC8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2F)CC1
InChIInChI=1S/C25H34FN7O/c1-3-31-12-14-32(15-13-31)21-5-4-19(16-20(21)26)29-24-28-17-18(2)22(30-24)33-10-7-25(8-11-33)6-9-27-23(25)34/h4-5,16-17H,3,6-15H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyYEBPXBMDAZDRIP-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.92
Rot. Bonds5

About 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351821) has the molecular formula C25H34FN7O and a molecular weight of 467.59 g/mol. Its IUPAC name is 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351821
Molecular FormulaC25H34FN7O
Molecular Weight467.59 g/mol
Exact Mass467.28
IUPAC Name8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2F)CC1
InChIInChI=1S/C25H34FN7O/c1-3-31-12-14-32(15-13-31)21-5-4-19(16-20(21)26)29-24-28-17-18(2)22(30-24)33-10-7-25(8-11-33)6-9-27-23(25)34/h4-5,16-17H,3,6-15H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyYEBPXBMDAZDRIP-UHFFFAOYSA-N
XLogP2.92
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351862
8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351830
8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351801
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
CID 89048546
8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 66760579
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188123
(6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
CID 167351301
5-fluoro-4-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390107
N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 163847621

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351821) is 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is CCN1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2F)CC1.
What is the InChIKey of 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YEBPXBMDAZDRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O/c1-3-31-12-14-32(15-13-31)21-5-4-19(16-20(21)26)29-24-28-17-18(2)22(30-24)33-10-7-25(8-11-33)6-9-27-23(25)34/h4-5,16-17H,3,6-15H2,1-2H3,(H,27,34)(H,28,29,30).
What are the key properties of 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 467.59 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).