N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

C32H31F2N7O2 — CID 11952411

About N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11952411) has the molecular formula C32H31F2N7O2 and a molecular weight of 583.64 g/mol. Its IUPAC name is N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• PubChem CID: 11952411
• Molecular Formula: C32H31F2N7O2
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(NC2CCNCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C32H31F2N7O2/c1-19-10-11-21(30(42)36-17-20-6-3-2-4-7-20)16-23(19)27-24-18-37-32(43)41(28-25(33)8-5-9-26(28)34)29(24)40-31(39-27)38-22-12-14-35-15-13-22/h2-11,16,22,35H,12-15,17-18H2,1H3,(H,36,42)(H,37,43)(H,38,39,40)
• InChIKey: CKFFNBXAWVJWNC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11952411) is N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

What is the SMILES notation for N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The canonical SMILES for N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(NC2CCNCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The InChIKey is CKFFNBXAWVJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O2/c1-19-10-11-21(30(42)36-17-20-6-3-2-4-7-20)16-23(19)27-24-18-37-32(43)41(28-25(33)8-5-9-26(28)34)29(24)40-31(39-27)38-22-12-14-35-15-13-22/h2-11,16,22,35H,12-15,17-18H2,1H3,(H,36,42)(H,37,43)(H,38,39,40).

What are the key properties of N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 583.64 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11952411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).