4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide

C30H26Cl2FN5O4 — CID 161184726

About 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide

4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide (PubChem CID 161184726) has the molecular formula C30H26Cl2FN5O4 and a molecular weight of 610.47 g/mol. Its IUPAC name is 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 161184726
• Molecular Formula: C30H26Cl2FN5O4
• Molecular Weight: 610.47 g/mol
• Exact Mass: 609.13
• IUPAC Name: 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NCc3ccc(OC)cc3)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1F
• InChI: InChI=1S/C30H26Cl2FN5O4/c1-34-27(39)21-9-6-19(14-25(21)33)38-29(41)22-11-12-37(28(40)18-5-10-23(31)24(32)13-18)16-26(22)36-30(38)35-15-17-3-7-20(42-2)8-4-17/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,34,39)(H,35,36)
• InChIKey: USXYOMLALDBJTN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide (CID 161184726) is 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCc3ccc(OC)cc3)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1F.

What is the InChIKey of 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is USXYOMLALDBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O4/c1-34-27(39)21-9-6-19(14-25(21)33)38-29(41)22-11-12-37(28(40)18-5-10-23(31)24(32)13-18)16-26(22)36-30(38)35-15-17-3-7-20(42-2)8-4-17/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,34,39)(H,35,36).

What are the key properties of 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide?

4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 610.47 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 161184726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).