8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one

C25H35N7O — CID 166132582

IUPAC8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
SMILESCNc1cc(N2CC3(CN(c4ccc(CN5CCC(C)(C)CC5)cc4)CC(=O)N3)C2)ncn1
InChIInChI=1S/C25H35N7O/c1-24(2)8-10-30(11-9-24)13-19-4-6-20(7-5-19)31-14-23(33)29-25(15-31)16-32(17-25)22-12-21(26-3)27-18-28-22/h4-7,12,18H,8-11,13-17H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyUJYDWVTUEGVWPA-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.34
Rot. Bonds5

About 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one

8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one (PubChem CID 166132582) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one.

Molecular Properties

Compound Name8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
PubChem CID166132582
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
SMILESCNc1cc(N2CC3(CN(c4ccc(CN5CCC(C)(C)CC5)cc4)CC(=O)N3)C2)ncn1
InChIInChI=1S/C25H35N7O/c1-24(2)8-10-30(11-9-24)13-19-4-6-20(7-5-19)31-14-23(33)29-25(15-31)16-32(17-25)22-12-21(26-3)27-18-28-22/h4-7,12,18H,8-11,13-17H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyUJYDWVTUEGVWPA-UHFFFAOYSA-N
XLogP2.34
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one?
The IUPAC name of 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) is 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one.
What is the SMILES notation for 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one?
The canonical SMILES for 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one is CNc1cc(N2CC3(CN(c4ccc(CN5CCC(C)(C)CC5)cc4)CC(=O)N3)C2)ncn1.
What is the InChIKey of 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one?
The InChIKey is UJYDWVTUEGVWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-24(2)8-10-30(11-9-24)13-19-4-6-20(7-5-19)31-14-23(33)29-25(15-31)16-32(17-25)22-12-21(26-3)27-18-28-22/h4-7,12,18H,8-11,13-17H2,1-3H3,(H,29,33)(H,26,27,28).
What are the key properties of 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one?
8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one has a molecular weight of 449.60 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one is sourced from PubChem (CID 166132582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).