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

C29H32F3N7O4 — CID 11433383

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

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11433383) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 11433383
• Molecular Formula: C29H32F3N7O4
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.25
• IUPAC Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)N(c2cc(NC(=O)c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NC)nc21
• InChI: InChI=1S/C29H32F3N7O4/c1-4-38-25-20(15-34-27(33-2)36-25)17-39(28(38)41)22-12-21(13-23(14-22)42-3)35-26(40)18-5-6-19(24(11-18)29(30,31)32)16-37-7-9-43-10-8-37/h5-6,11-15H,4,7-10,16-17H2,1-3H3,(H,35,40)(H,33,34,36)
• InChIKey: YOLBQZOQAKTBEI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.60
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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11433383) is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NC)nc21.

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

The InChIKey is YOLBQZOQAKTBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c1-4-38-25-20(15-34-27(33-2)36-25)17-39(28(38)41)22-12-21(13-23(14-22)42-3)35-26(40)18-5-6-19(24(11-18)29(30,31)32)16-37-7-9-43-10-8-37/h5-6,11-15H,4,7-10,16-17H2,1-3H3,(H,35,40)(H,33,34,36).

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

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 599.61 g/mol, XLogP of 4.60, 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]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11433383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).