4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

C26H36FN7O — CID 166132599

IUPAC4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(F)CC4)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C26H36FN7O/c1-25(27)7-11-32(12-8-25)16-20-3-5-21(6-4-20)34-17-24(35)31-26(18-34)9-13-33(14-10-26)23-15-22(28-2)29-19-30-23/h3-6,15,19H,7-14,16-18H2,1-2H3,(H,31,35)(H,28,29,30)
InChIKeyXOSBBWZSYMBYJL-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.82
Rot. Bonds5

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

4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 166132599) has the molecular formula C26H36FN7O and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID166132599
Molecular FormulaC26H36FN7O
Molecular Weight481.62 g/mol
Exact Mass481.30
IUPAC Name4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(F)CC4)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C26H36FN7O/c1-25(27)7-11-32(12-8-25)16-20-3-5-21(6-4-20)34-17-24(35)31-26(18-34)9-13-33(14-10-26)23-15-22(28-2)29-19-30-23/h3-6,15,19H,7-14,16-18H2,1-2H3,(H,31,35)(H,28,29,30)
InChIKeyXOSBBWZSYMBYJL-UHFFFAOYSA-N
XLogP2.82
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
Uzh2
CID 156587343
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587344
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587345
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596350
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596351
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596353
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596354
9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596356
8-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
CID 166132582
3-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 156596352
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 166132599) is 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(F)CC4)cc2)CC(=O)N3)ncn1.
What is the InChIKey of 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is XOSBBWZSYMBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O/c1-25(27)7-11-32(12-8-25)16-20-3-5-21(6-4-20)34-17-24(35)31-26(18-34)9-13-33(14-10-26)23-15-22(28-2)29-19-30-23/h3-6,15,19H,7-14,16-18H2,1-2H3,(H,31,35)(H,28,29,30).
What are the key properties of 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 481.62 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166132599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).