N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine

C32H43N7O — CID 156587340

About N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine

N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine (PubChem CID 156587340) has the molecular formula C32H43N7O and a molecular weight of 541.74 g/mol. Its IUPAC name is N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine
• PubChem CID: 156587340
• Molecular Formula: C32H43N7O
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.35
• IUPAC Name: N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine
• SMILES: CC1(C)CCN(Cc2ccc(N3CCOC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1
• InChI: InChI=1S/C32H43N7O/c1-31(2)10-14-37(15-11-31)23-27-8-9-28(22-33-27)39-18-19-40-32(24-39)12-16-38(17-13-32)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-9,20,22,25H,10-19,21,23-24H2,1-2H3,(H,34,35,36)
• InChIKey: RJEWLHZZXYDBNT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine?

The IUPAC name of N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine (CID 156587340) is N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine.

What is the SMILES notation for N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine?

The canonical SMILES for N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine is CC1(C)CCN(Cc2ccc(N3CCOC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1.

What is the InChIKey of N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine?

The InChIKey is RJEWLHZZXYDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O/c1-31(2)10-14-37(15-11-31)23-27-8-9-28(22-33-27)39-18-19-40-32(24-39)12-16-38(17-13-32)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-9,20,22,25H,10-19,21,23-24H2,1-2H3,(H,34,35,36).

What are the key properties of N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine?

N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine has a molecular weight of 541.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine is sourced from PubChem (CID 156587340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).