3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide

C30H33FN8O3 — CID 70927699

About 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide

3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide (PubChem CID 70927699) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide
• PubChem CID: 70927699
• Molecular Formula: C30H33FN8O3
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.27
• IUPAC Name: 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide
• SMILES: CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(CF)c3)c2)Cc2cnc(NC(C)C)nc21
• InChI: InChI=1S/C30H33FN8O3/c1-6-37-27-22(16-33-29(36-27)34-18(2)3)17-39(30(37)41)24-12-20(13-25(14-24)42-5)28(40)35-23-7-8-26(21(11-23)15-31)38-10-9-32-19(38)4/h7-14,16,18H,6,15,17H2,1-5H3,(H,35,40)(H,33,34,36)
• InChIKey: ZVCKBCLUGZJTJY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?

The IUPAC name of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide (CID 70927699) is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide.

What is the SMILES notation for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?

The canonical SMILES for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide is CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(CF)c3)c2)Cc2cnc(NC(C)C)nc21.

What is the InChIKey of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?

The InChIKey is ZVCKBCLUGZJTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-6-37-27-22(16-33-29(36-27)34-18(2)3)17-39(30(37)41)24-12-20(13-25(14-24)42-5)28(40)35-23-7-8-26(21(11-23)15-31)38-10-9-32-19(38)4/h7-14,16,18H,6,15,17H2,1-5H3,(H,35,40)(H,33,34,36).

What are the key properties of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?

3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide has a molecular weight of 572.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 70927699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).