1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone

C28H34FN5O3 — CID 158232623

IUPAC1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2)cc(OC)c1
InChIInChI=1S/C28H34FN5O3/c1-18-15-34(16-19(2)32-18)26-8-7-23(12-25(26)29)33-28-30-13-21(14-31-28)6-5-20-9-22(27(35)17-36-3)11-24(10-20)37-4/h7-14,18-19,32H,5-6,15-17H2,1-4H3,(H,30,31,33)/t18-,19+
InChIKeyGEOIYJCXDSJCSO-KDURUIRLSA-N
MW507.61 g/mol
LogP4.17
Rot. Bonds10

About 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone

1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone (PubChem CID 158232623) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
PubChem CID158232623
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2)cc(OC)c1
InChIInChI=1S/C28H34FN5O3/c1-18-15-34(16-19(2)32-18)26-8-7-23(12-25(26)29)33-28-30-13-21(14-31-28)6-5-20-9-22(27(35)17-36-3)11-24(10-20)37-4/h7-14,18-19,32H,5-6,15-17H2,1-4H3,(H,30,31,33)/t18-,19+
InChIKeyGEOIYJCXDSJCSO-KDURUIRLSA-N
XLogP4.17
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The IUPAC name of 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone (CID 158232623) is 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone is COCC(=O)c1cc(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2)cc(OC)c1.
What is the InChIKey of 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The InChIKey is GEOIYJCXDSJCSO-KDURUIRLSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-18-15-34(16-19(2)32-18)26-8-7-23(12-25(26)29)33-28-30-13-21(14-31-28)6-5-20-9-22(27(35)17-36-3)11-24(10-20)37-4/h7-14,18-19,32H,5-6,15-17H2,1-4H3,(H,30,31,33)/t18-,19+.
What are the key properties of 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone has a molecular weight of 507.61 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone is sourced from PubChem (CID 158232623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).