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

C29H41N7O — CID 166132594

IUPAC9-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NC6CC6)ncn5)CC4)C3)cc2)CC1
InChIInChI=1S/C29H41N7O/c1-28(2)9-13-34(14-10-28)18-22-3-7-24(8-4-22)36-19-27(37)33-29(20-36)11-15-35(16-12-29)26-17-25(30-21-31-26)32-23-5-6-23/h3-4,7-8,17,21,23H,5-6,9-16,18-20H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyFWZHWNOKTFSSGE-UHFFFAOYSA-N
MW503.70 g/mol
LogP3.65
Rot. Bonds6

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

9-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 166132594) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 9-[6-(cyclopropylamino)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-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID166132594
Molecular FormulaC29H41N7O
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Name9-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NC6CC6)ncn5)CC4)C3)cc2)CC1
InChIInChI=1S/C29H41N7O/c1-28(2)9-13-34(14-10-28)18-22-3-7-24(8-4-22)36-19-27(37)33-29(20-36)11-15-35(16-12-29)26-17-25(30-21-31-26)32-23-5-6-23/h3-4,7-8,17,21,23H,5-6,9-16,18-20H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyFWZHWNOKTFSSGE-UHFFFAOYSA-N
XLogP3.65
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.70
LogP ≤ 53.65
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 9-[6-(cyclopropylamino)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-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 166132594) is 9-[6-(cyclopropylamino)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-(cyclopropylamino)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-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NC6CC6)ncn5)CC4)C3)cc2)CC1.
What is the InChIKey of 9-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is FWZHWNOKTFSSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O/c1-28(2)9-13-34(14-10-28)18-22-3-7-24(8-4-22)36-19-27(37)33-29(20-36)11-15-35(16-12-29)26-17-25(30-21-31-26)32-23-5-6-23/h3-4,7-8,17,21,23H,5-6,9-16,18-20H2,1-2H3,(H,33,37)(H,30,31,32).
What are the key properties of 9-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
9-[6-(cyclopropylamino)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 503.70 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(cyclopropylamino)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 166132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).