4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

C27H38FN7O — CID 156587344

IUPAC4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIInChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-22(21(28)14-20)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)
InChIKeyJFMKIJDUIQGGII-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.25
Rot. Bonds5

About 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 156587344) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID156587344
Molecular FormulaC27H38FN7O
Molecular Weight495.65 g/mol
Exact Mass495.31
IUPAC Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIInChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-22(21(28)14-20)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)
InChIKeyJFMKIJDUIQGGII-UHFFFAOYSA-N
XLogP3.25
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 156587344) is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1.
What is the InChIKey of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is JFMKIJDUIQGGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-22(21(28)14-20)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31).
What are the key properties of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 495.65 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 156587344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).