(6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one

C27H36FN7O — CID 156587959

About (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one

(6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one (PubChem CID 156587959) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one.

Molecular Properties

• Compound Name: (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one
• PubChem CID: 156587959
• Molecular Formula: C27H36FN7O
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.30
• IUPAC Name: (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one
• SMILES: CNc1cc(N2C=C[C@@]3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)c(F)c2)CC(=O)N3)ncn1
• InChI: InChI=1S/C27H36FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-21(14-22(20)28)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,8,12,14-15,19H,6-7,9-11,13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)/t27-/m1/s1
• InChIKey: AAZSPKFAOPENBK-HHHXNRCGSA-N
• XLogP: 3.38
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one?

The IUPAC name of (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one (CID 156587959) is (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one.

What is the SMILES notation for (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one?

The canonical SMILES for (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one is CNc1cc(N2C=C[C@@]3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)c(F)c2)CC(=O)N3)ncn1.

What is the InChIKey of (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one?

The InChIKey is AAZSPKFAOPENBK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-21(14-22(20)28)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,8,12,14-15,19H,6-7,9-11,13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)/t27-/m1/s1.

What are the key properties of (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one?

(6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one has a molecular weight of 493.63 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undec-10-en-2-one is sourced from PubChem (CID 156587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).