7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C34H29F2N7O4 — CID 59802097

About 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802097) has the molecular formula C34H29F2N7O4 and a molecular weight of 637.65 g/mol. Its IUPAC name is 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 59802097
• Molecular Formula: C34H29F2N7O4
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.22
• IUPAC Name: 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5CCN(C(c6ccc(F)cc6)c6ccc(F)cc6)CC5)c[nH]c34)cc2N1
• InChI: InChI=1S/C34H29F2N7O4/c35-23-6-2-21(3-7-23)32(22-4-8-24(36)9-5-22)42-11-13-43(14-12-42)34(46)25-17-37-30-29(25)39-19-40-31(30)33(45)38-16-20-1-10-27-26(15-20)41-28(44)18-47-27/h1-10,15,17,19,32,37H,11-14,16,18H2,(H,38,45)(H,41,44)
• InChIKey: WZRLGGXFLWVIEW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802097) is 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5CCN(C(c6ccc(F)cc6)c6ccc(F)cc6)CC5)c[nH]c34)cc2N1.

What is the InChIKey of 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is WZRLGGXFLWVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N7O4/c35-23-6-2-21(3-7-23)32(22-4-8-24(36)9-5-22)42-11-13-43(14-12-42)34(46)25-17-37-30-29(25)39-19-40-31(30)33(45)38-16-20-1-10-27-26(15-20)41-28(44)18-47-27/h1-10,15,17,19,32,37H,11-14,16,18H2,(H,38,45)(H,41,44).

What are the key properties of 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 637.65 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).