3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C27H28F2N6O3 — CID 59208057

About 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59208057) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 59208057
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C27H28F2N6O3/c1-15(2)31-25(36)17-8-7-16(3)18(13-17)22-19-14-30-27(37)35(23-20(28)5-4-6-21(23)29)24(19)33-26(32-22)34-9-11-38-12-10-34/h4-8,13,15H,9-12,14H2,1-3H3,(H,30,37)(H,31,36)
• InChIKey: CIQBXXASWBVZAN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 59208057) is 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is CIQBXXASWBVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-15(2)31-25(36)17-8-7-16(3)18(13-17)22-19-14-30-27(37)35(23-20(28)5-4-6-21(23)29)24(19)33-26(32-22)34-9-11-38-12-10-34/h4-8,13,15H,9-12,14H2,1-3H3,(H,30,37)(H,31,36).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 522.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-morpholin-4-yl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59208057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).