N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C34H33F3N6O3 — CID 67329316

About N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 67329316) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 67329316
• Molecular Formula: C34H33F3N6O3
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCC4CCCN4)cc3)ncc2C1=O
• InChI: InChI=1S/C34H33F3N6O3/c1-21-7-8-26(40-31(44)22-4-2-5-23(18-22)34(35,36)37)19-30(21)43-16-13-29-28(32(43)45)20-39-33(42-29)41-25-9-11-27(12-10-25)46-17-14-24-6-3-15-38-24/h2,4-5,7-12,18-20,24,38H,3,6,13-17H2,1H3,(H,40,44)(H,39,41,42)
• InChIKey: ARGDITCBUSQUIM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 67329316) is N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCC4CCCN4)cc3)ncc2C1=O.

What is the InChIKey of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ARGDITCBUSQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-21-7-8-26(40-31(44)22-4-2-5-23(18-22)34(35,36)37)19-30(21)43-16-13-29-28(32(43)45)20-39-33(42-29)41-25-9-11-27(12-10-25)46-17-14-24-6-3-15-38-24/h2,4-5,7-12,18-20,24,38H,3,6,13-17H2,1H3,(H,40,44)(H,39,41,42).

What are the key properties of N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.67 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67329316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).