7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C27H28FN5O5 — CID 155746486

About 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 155746486) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 155746486
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COc1cc(OC)c(F)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C(OC)OC)nc43)nc2)c1C
• InChI: InChI=1S/C27H28FN5O5/c1-16-19(23(28)22(36-3)13-21(16)35-2)10-8-17-14-29-26(30-15-17)32-27(34)33-12-6-7-18-9-11-20(31-24(18)33)25(37-4)38-5/h9,11,13-15,25H,6-7,12H2,1-5H3,(H,29,30,32,34)
• InChIKey: XBKSDCQKQNBDGW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 155746486) is 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1cc(OC)c(F)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C(OC)OC)nc43)nc2)c1C.

What is the InChIKey of 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is XBKSDCQKQNBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-16-19(23(28)22(36-3)13-21(16)35-2)10-8-17-14-29-26(30-15-17)32-27(34)33-12-6-7-18-9-11-20(31-24(18)33)25(37-4)38-5/h9,11,13-15,25H,6-7,12H2,1-5H3,(H,29,30,32,34).

What are the key properties of 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethoxymethyl)-N-[5-[2-(2-fluoro-3,5-dimethoxy-6-methylphenyl)ethynyl]pyrimidin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 155746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).