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

C28H37N7O — CID 156596354

IUPAC4-[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
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ncnc6[nH]ccc56)CC4)C3)cc2)CC1
InChIInChI=1S/C28H37N7O/c1-27(2)8-13-33(14-9-27)17-21-3-5-22(6-4-21)35-18-24(36)32-28(19-35)10-15-34(16-11-28)26-23-7-12-29-25(23)30-20-31-26/h3-7,12,20H,8-11,13-19H2,1-2H3,(H,32,36)(H,29,30,31)
InChIKeyBJJFIFKPWWSNGM-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 156596354) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID156596354
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name4-[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
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ncnc6[nH]ccc56)CC4)C3)cc2)CC1
InChIInChI=1S/C28H37N7O/c1-27(2)8-13-33(14-9-27)17-21-3-5-22(6-4-21)35-18-24(36)32-28(19-35)10-15-34(16-11-28)26-23-7-12-29-25(23)30-20-31-26/h3-7,12,20H,8-11,13-19H2,1-2H3,(H,32,36)(H,29,30,31)
InChIKeyBJJFIFKPWWSNGM-UHFFFAOYSA-N
XLogP3.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ncnc6[nH]ccc56)CC4)C3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is BJJFIFKPWWSNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O/c1-27(2)8-13-33(14-9-27)17-21-3-5-22(6-4-21)35-18-24(36)32-28(19-35)10-15-34(16-11-28)26-23-7-12-29-25(23)30-20-31-26/h3-7,12,20H,8-11,13-19H2,1-2H3,(H,32,36)(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 487.65 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156596354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).