[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

C36H44N6O6 — CID 69204247

IUPAC[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(C(c2c(C)cccc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(OC)c3)n2)c1
InChIInChI=1S/C36H44N6O6/c1-24-8-7-9-25(2)33(24)34(28-23-27(45-4)11-13-29(28)46-5)42(36(43)44)32-14-15-37-35(39-32)38-26-10-12-30(31(22-26)47-6)48-21-20-41-18-16-40(3)17-19-41/h7-15,22-23,34H,16-21H2,1-6H3,(H,43,44)(H,37,38,39)
InChIKeyMZFZAZDQVXWMNA-UHFFFAOYSA-N
MW656.78 g/mol
LogP5.76
Rot. Bonds13

About [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204247) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69204247
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(C(c2c(C)cccc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(OC)c3)n2)c1
InChIInChI=1S/C36H44N6O6/c1-24-8-7-9-25(2)33(24)34(28-23-27(45-4)11-13-29(28)46-5)42(36(43)44)32-14-15-37-35(39-32)38-26-10-12-30(31(22-26)47-6)48-21-20-41-18-16-40(3)17-19-41/h7-15,22-23,34H,16-21H2,1-6H3,(H,43,44)(H,37,38,39)
InChIKeyMZFZAZDQVXWMNA-UHFFFAOYSA-N
XLogP5.76
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69204247) is [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(C(c2c(C)cccc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(OC)c3)n2)c1.
What is the InChIKey of [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is MZFZAZDQVXWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-24-8-7-9-25(2)33(24)34(28-23-27(45-4)11-13-29(28)46-5)42(36(43)44)32-14-15-37-35(39-32)38-26-10-12-30(31(22-26)47-6)48-21-20-41-18-16-40(3)17-19-41/h7-15,22-23,34H,16-21H2,1-6H3,(H,43,44)(H,37,38,39).
What are the key properties of [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?
[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 656.78 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).