2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C36H45N7O4 — CID 90774228

About 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 90774228) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 90774228
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cc(Nc2nccc(NC(=O)OCCc3ccc(-c4ccc(C)c(C)c4C)nc3)n2)ccc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C36H45N7O4/c1-25-7-10-30(27(3)26(25)2)31-11-8-28(24-38-31)14-22-47-36(44)41-34-13-15-37-35(40-34)39-29-9-12-32(33(23-29)45-5)46-21-6-16-43-19-17-42(4)18-20-43/h7-13,15,23-24H,6,14,16-22H2,1-5H3,(H2,37,39,40,41,44)
• InChIKey: HPNFSPRXXPBYAS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 90774228) is 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(Nc2nccc(NC(=O)OCCc3ccc(-c4ccc(C)c(C)c4C)nc3)n2)ccc1OCCCN1CCN(C)CC1.

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

The InChIKey is HPNFSPRXXPBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-25-7-10-30(27(3)26(25)2)31-11-8-28(24-38-31)14-22-47-36(44)41-34-13-15-37-35(40-34)39-29-9-12-32(33(23-29)45-5)46-21-6-16-43-19-17-42(4)18-20-43/h7-13,15,23-24H,6,14,16-22H2,1-5H3,(H2,37,39,40,41,44).

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

2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 639.80 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3,4-trimethylphenyl)-3-pyridinyl]ethyl N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90774228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).