3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane

C33H37F2N7O3 — CID 143302506

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane (PubChem CID 143302506) has the molecular formula C33H37F2N7O3 and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
• PubChem CID: 143302506
• Molecular Formula: C33H37F2N7O3
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.29
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
• SMILES: CC.COc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1
• InChI: InChI=1S/C31H31F2N7O3.C2H6/c1-18-8-9-19(29(41)36-20-10-12-21(43-4)13-11-20)16-22(18)26-23-17-35-31(42)40(27-24(32)6-5-7-25(27)33)28(23)38-30(37-26)34-14-15-39(2)3;1-2/h5-13,16H,14-15,17H2,1-4H3,(H,35,42)(H,36,41)(H,34,37,38);1-2H3
• InChIKey: CJQPVXNRYXNYDB-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane (CID 143302506) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane is CC.COc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane?

The InChIKey is CJQPVXNRYXNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3.C2H6/c1-18-8-9-19(29(41)36-20-10-12-21(43-4)13-11-20)16-22(18)26-23-17-35-31(42)40(27-24(32)6-5-7-25(27)33)28(23)38-30(37-26)34-14-15-39(2)3;1-2/h5-13,16H,14-15,17H2,1-4H3,(H,35,42)(H,36,41)(H,34,37,38);1-2H3.

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane?

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane has a molecular weight of 617.70 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane is sourced from PubChem (CID 143302506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).