N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C30H35F3N8O3 — CID 11296456

About N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 11296456) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 11296456
• Molecular Formula: C30H35F3N8O3
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.28
• IUPAC Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(c2cc(C(=O)Nc3cc(OC)cc(N4Cc5cnc(NC)nc5N(CC)C4=O)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H35F3N8O3/c1-5-38-7-9-39(10-8-38)23-12-19(11-21(13-23)30(31,32)33)27(42)36-22-14-24(16-25(15-22)44-4)41-18-20-17-35-28(34-3)37-26(20)40(6-2)29(41)43/h11-17H,5-10,18H2,1-4H3,(H,36,42)(H,34,35,37)
• InChIKey: IJIUFQQOTUXVOU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 11296456) is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is CCN1CCN(c2cc(C(=O)Nc3cc(OC)cc(N4Cc5cnc(NC)nc5N(CC)C4=O)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is IJIUFQQOTUXVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-5-38-7-9-39(10-8-38)23-12-19(11-21(13-23)30(31,32)33)27(42)36-22-14-24(16-25(15-22)44-4)41-18-20-17-35-28(34-3)37-26(20)40(6-2)29(41)43/h11-17H,5-10,18H2,1-4H3,(H,36,42)(H,34,35,37).

What are the key properties of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 612.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11296456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).