9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one

C28H36ClN7O — CID 156596356

About 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one

9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 156596356) has the molecular formula C28H36ClN7O and a molecular weight of 522.10 g/mol. Its IUPAC name is 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 156596356
• Molecular Formula: C28H36ClN7O
• Molecular Weight: 522.10 g/mol
• Exact Mass: 521.27
• IUPAC Name: 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
• SMILES: CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5nc(Cl)nc6[nH]ccc56)CC4)C3)cc2)CC1
• InChI: InChI=1S/C28H36ClN7O/c1-27(2)8-13-34(14-9-27)17-20-3-5-21(6-4-20)36-18-23(37)33-28(19-36)10-15-35(16-11-28)25-22-7-12-30-24(22)31-26(29)32-25/h3-7,12H,8-11,13-19H2,1-2H3,(H,33,37)(H,30,31,32)
• InChIKey: QFCRIUPWCMVQHW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.10
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-7H-pyrrolo[2,3-d]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-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 156596356) is 9-(2-chloro-7H-pyrrolo[2,3-d]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-(2-chloro-7H-pyrrolo[2,3-d]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-(2-chloro-7H-pyrrolo[2,3-d]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(c5nc(Cl)nc6[nH]ccc56)CC4)C3)cc2)CC1.

What is the InChIKey of 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is QFCRIUPWCMVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O/c1-27(2)8-13-34(14-9-27)17-20-3-5-21(6-4-20)36-18-23(37)33-28(19-36)10-15-35(16-11-28)25-22-7-12-30-24(22)31-26(29)32-25/h3-7,12H,8-11,13-19H2,1-2H3,(H,33,37)(H,30,31,32).

What are the key properties of 9-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

9-(2-chloro-7H-pyrrolo[2,3-d]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 522.10 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chloro-7H-pyrrolo[2,3-d]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 156596356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).