4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide

C39H38N6O2 — CID 130229168

About 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide

4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide (PubChem CID 130229168) has the molecular formula C39H38N6O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide
• PubChem CID: 130229168
• Molecular Formula: C39H38N6O2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.31
• IUPAC Name: 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide
• SMILES: Cc1ccccc1N(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc(C(=O)Nc4ccccc4)cc3)nc1)C(=O)N2
• InChI: InChI=1S/C39H38N6O2/c1-28-11-9-10-16-34(28)44(2)39(31-12-5-3-6-13-31)23-21-38(22-24-39)27-45(37(47)43-38)33-25-40-35(41-26-33)29-17-19-30(20-18-29)36(46)42-32-14-7-4-8-15-32/h3-20,25-26H,21-24,27H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: HMAXIQLUBIVUOF-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide?

The IUPAC name of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide (CID 130229168) is 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide.

What is the SMILES notation for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide?

The canonical SMILES for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide is Cc1ccccc1N(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc(C(=O)Nc4ccccc4)cc3)nc1)C(=O)N2.

What is the InChIKey of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide?

The InChIKey is HMAXIQLUBIVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O2/c1-28-11-9-10-16-34(28)44(2)39(31-12-5-3-6-13-31)23-21-38(22-24-39)27-45(37(47)43-38)33-25-40-35(41-26-33)29-17-19-30(20-18-29)36(46)42-32-14-7-4-8-15-32/h3-20,25-26H,21-24,27H2,1-2H3,(H,42,46)(H,43,47).

What are the key properties of 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide?

4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide has a molecular weight of 622.77 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[8-(N,2-dimethylanilino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]-N-phenylbenzamide is sourced from PubChem (CID 130229168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).