9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one

C32H42N8O — CID 156587341

IUPAC9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1
InChIInChI=1S/C32H42N8O/c1-31(2)10-14-38(15-11-31)21-26-8-9-27(20-33-26)40-22-30(41)37-32(23-40)12-16-39(17-13-32)29-18-28(35-24-36-29)34-19-25-6-4-3-5-7-25/h3-9,18,20,24H,10-17,19,21-23H2,1-2H3,(H,37,41)(H,34,35,36)
InChIKeyLSPKIAXMFJWAHQ-UHFFFAOYSA-N
MW554.74 g/mol
LogP4.08
Rot. Bonds7

About 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one

9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 156587341) has the molecular formula C32H42N8O and a molecular weight of 554.74 g/mol. Its IUPAC name is 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID156587341
Molecular FormulaC32H42N8O
Molecular Weight554.74 g/mol
Exact Mass554.35
IUPAC Name9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1
InChIInChI=1S/C32H42N8O/c1-31(2)10-14-38(15-11-31)21-26-8-9-27(20-33-26)40-22-30(41)37-32(23-40)12-16-39(17-13-32)29-18-28(35-24-36-29)34-19-25-6-4-3-5-7-25/h3-9,18,20,24H,10-17,19,21-23H2,1-2H3,(H,37,41)(H,34,35,36)
InChIKeyLSPKIAXMFJWAHQ-UHFFFAOYSA-N
XLogP4.08
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 156587341) is 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1.
What is the InChIKey of 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is LSPKIAXMFJWAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O/c1-31(2)10-14-38(15-11-31)21-26-8-9-27(20-33-26)40-22-30(41)37-32(23-40)12-16-39(17-13-32)29-18-28(35-24-36-29)34-19-25-6-4-3-5-7-25/h3-9,18,20,24H,10-17,19,21-23H2,1-2H3,(H,37,41)(H,34,35,36).
What are the key properties of 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one?
9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 554.74 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(benzylamino)pyrimidin-4-yl]-4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 156587341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).