[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C35H43N7O4 — CID 91061643

IUPAC[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)Oc2cc(-c3cccc(C)c3C)nc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C35H43N7O4/c1-24-8-7-9-29(25(24)2)31-23-33(46-35(43)38-30-15-14-28(44-5)22-32(30)45-6)39-34(37-31)36-26-10-12-27(13-11-26)42-20-18-41(19-21-42)17-16-40(3)4/h7-15,22-23H,16-21H2,1-6H3,(H,38,43)(H,36,37,39)
InChIKeyDWIZRPBEYQCRAE-UHFFFAOYSA-N
MW625.77 g/mol
LogP5.82
Rot. Bonds11

About [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 91061643) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate
PubChem CID91061643
Molecular FormulaC35H43N7O4
Molecular Weight625.77 g/mol
Exact Mass625.34
IUPAC Name[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)Oc2cc(-c3cccc(C)c3C)nc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C35H43N7O4/c1-24-8-7-9-29(25(24)2)31-23-33(46-35(43)38-30-15-14-28(44-5)22-32(30)45-6)39-34(37-31)36-26-10-12-27(13-11-26)42-20-18-41(19-21-42)17-16-40(3)4/h7-15,22-23H,16-21H2,1-6H3,(H,38,43)(H,36,37,39)
InChIKeyDWIZRPBEYQCRAE-UHFFFAOYSA-N
XLogP5.82
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[6-(2,3-dimethylphenyl)-2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2-ethyl-4-methoxyphenyl)carbamate
CID 91213085
[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate
CID 91410754
[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate
CID 91067759
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate
CID 91614764
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91408195
1-(2,3-dimethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
CID 22430377
2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
CID 87691109
N-(2,4-dimethoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6466970
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 91061643) is [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(NC(=O)Oc2cc(-c3cccc(C)c3C)nc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)n2)c(OC)c1.
What is the InChIKey of [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is DWIZRPBEYQCRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-24-8-7-9-29(25(24)2)31-23-33(46-35(43)38-30-15-14-28(44-5)22-32(30)45-6)39-34(37-31)36-26-10-12-27(13-11-26)42-20-18-41(19-21-42)17-16-40(3)4/h7-15,22-23H,16-21H2,1-6H3,(H,38,43)(H,36,37,39).
What are the key properties of [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate?
[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 625.77 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 91061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).