[6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C37H39FN6O3 — CID 91470608

About [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

[6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91470608) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91470608
• Molecular Formula: C37H39FN6O3
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.31
• IUPAC Name: [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cccc(-c2ccc3cc(OC(=O)Nc4ccnc(Nc5ccc(OCCCN6CCN(C)CC6)c(F)c5)n4)ccc3c2)c1C
• InChI: InChI=1S/C37H39FN6O3/c1-25-6-4-7-32(26(25)2)29-9-8-28-23-31(12-10-27(28)22-29)47-37(45)42-35-14-15-39-36(41-35)40-30-11-13-34(33(38)24-30)46-21-5-16-44-19-17-43(3)18-20-44/h4,6-15,22-24H,5,16-21H2,1-3H3,(H2,39,40,41,42,45)
• InChIKey: KSCLOVJRQRMCBE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91470608) is [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is Cc1cccc(-c2ccc3cc(OC(=O)Nc4ccnc(Nc5ccc(OCCCN6CCN(C)CC6)c(F)c5)n4)ccc3c2)c1C.

What is the InChIKey of [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is KSCLOVJRQRMCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-25-6-4-7-32(26(25)2)29-9-8-28-23-31(12-10-27(28)22-29)47-37(45)42-35-14-15-39-36(41-35)40-30-11-13-34(33(38)24-30)46-21-5-16-44-19-17-43(3)18-20-44/h4,6-15,22-24H,5,16-21H2,1-3H3,(H2,39,40,41,42,45).

What are the key properties of [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

[6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-dimethylphenyl)naphthalen-2-yl] N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91470608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).