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

C37H40N6O3 — CID 11354034

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

naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11354034) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11354034
• Molecular Formula: C37H40N6O3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.32
• IUPAC Name: naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cccc(C)c1N(C(=O)Oc1ccc2ccccc2c1)c1ccnc(Nc2cccc(OCCCN3CCN(C)CC3)c2)n1
• InChI: InChI=1S/C37H40N6O3/c1-27-9-6-10-28(2)35(27)43(37(44)46-33-16-15-29-11-4-5-12-30(29)25-33)34-17-18-38-36(40-34)39-31-13-7-14-32(26-31)45-24-8-19-42-22-20-41(3)21-23-42/h4-7,9-18,25-26H,8,19-24H2,1-3H3,(H,38,39,40)
• InChIKey: NGYVRCJEAXGEGO-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
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 naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 11354034) is naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is Cc1cccc(C)c1N(C(=O)Oc1ccc2ccccc2c1)c1ccnc(Nc2cccc(OCCCN3CCN(C)CC3)c2)n1.

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

The InChIKey is NGYVRCJEAXGEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-27-9-6-10-28(2)35(27)43(37(44)46-33-16-15-29-11-4-5-12-30(29)25-33)34-17-18-38-36(40-34)39-31-13-7-14-32(26-31)45-24-8-19-42-22-20-41(3)21-23-42/h4-7,9-18,25-26H,8,19-24H2,1-3H3,(H,38,39,40).

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

naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 616.77 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).