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

C28H41N7O — CID 166627134

IUPAC9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCN(C)c1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)31-28(20-35)11-15-34(16-12-28)25-17-24(32(3)4)29-21-30-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,31,36)
InChIKeyVPHBXKKUEFVTMG-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.14
Rot. Bonds5

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

9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 166627134) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID166627134
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCN(C)c1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)31-28(20-35)11-15-34(16-12-28)25-17-24(32(3)4)29-21-30-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,31,36)
InChIKeyVPHBXKKUEFVTMG-UHFFFAOYSA-N
XLogP3.14
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

Analyze 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 166627134) is 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one is CN(C)c1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1.
What is the InChIKey of 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is VPHBXKKUEFVTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)31-28(20-35)11-15-34(16-12-28)25-17-24(32(3)4)29-21-30-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,31,36).
What are the key properties of 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 491.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(dimethylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).