(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate

C38H48N6O7 — CID 69202733

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate (PubChem CID 69202733) has the molecular formula C38H48N6O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
• PubChem CID: 69202733
• Molecular Formula: C38H48N6O7
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.36
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
• SMILES: COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c1
• InChI: InChI=1S/C38H48N6O7/c1-26-10-8-11-27(2)35(26)51-38(45)44(25-28-22-30(46-4)12-13-31(28)47-5)34-14-15-39-37(41-34)40-29-23-32(48-6)36(33(24-29)49-7)50-21-9-16-43-19-17-42(3)18-20-43/h8,10-15,22-24H,9,16-21,25H2,1-7H3,(H,39,40,41)
• InChIKey: BWGWGTRWPYJPCU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate (CID 69202733) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate is COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?

The InChIKey is BWGWGTRWPYJPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O7/c1-26-10-8-11-27(2)35(26)51-38(45)44(25-28-22-30(46-4)12-13-31(28)47-5)34-14-15-39-37(41-34)40-29-23-32(48-6)36(33(24-29)49-7)50-21-9-16-43-19-17-42(3)18-20-43/h8,10-15,22-24H,9,16-21,25H2,1-7H3,(H,39,40,41).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate?

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate has a molecular weight of 700.84 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 69202733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).