[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate

C74H92N12O12 — CID 87877841

IUPAC[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nc(-c3cccc(C)c3C)cc(N(C)C(=O)Oc3cc(OC)ccc3OC)n2)cc1.COc1ccc(OC)c(-c2cccc(C)c2C)c1CN(C(=O)O)c1ccnc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)n1
InChIInChI=1S/C38H48N6O7.C36H44N6O5/c1-25-10-8-11-28(26(25)2)35-29(30(47-4)12-13-31(35)48-5)24-44(38(45)46)34-14-15-39-37(41-34)40-27-22-32(49-6)36(50-7)33(23-27)51-21-9-16-43-19-17-42(3)18-20-43;1-9-42(10-2)21-20-40(5)34(43)26-14-16-27(17-15-26)37-35-38-30(29-13-11-12-24(3)25(29)4)23-33(39-35)41(6)36(44)47-32-22-28(45-7)18-19-31(32)46-8/h8,10-15,22-23H,9,16-21,24H2,1-7H3,(H,45,46)(H,39,40,41);11-19,22-23H,9-10,20-21H2,1-8H3,(H,37,38,39)
InChIKeyQCVSHXXKLHJFTF-UHFFFAOYSA-N
MW1341.62 g/mol
LogP12.81
Rot. Bonds28

About [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate

[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 87877841) has the molecular formula C74H92N12O12 and a molecular weight of 1341.62 g/mol. Its IUPAC name is [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate
PubChem CID87877841
Molecular FormulaC74H92N12O12
Molecular Weight1341.62 g/mol
Exact Mass1340.70
IUPAC Name[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nc(-c3cccc(C)c3C)cc(N(C)C(=O)Oc3cc(OC)ccc3OC)n2)cc1.COc1ccc(OC)c(-c2cccc(C)c2C)c1CN(C(=O)O)c1ccnc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)n1
InChIInChI=1S/C38H48N6O7.C36H44N6O5/c1-25-10-8-11-28(26(25)2)35-29(30(47-4)12-13-31(35)48-5)24-44(38(45)46)34-14-15-39-37(41-34)40-27-22-32(49-6)36(50-7)33(23-27)51-21-9-16-43-19-17-42(3)18-20-43;1-9-42(10-2)21-20-40(5)34(43)26-14-16-27(17-15-26)37-35-38-30(29-13-11-12-24(3)25(29)4)23-33(39-35)41(6)36(44)47-32-22-28(45-7)18-19-31(32)46-8/h8,10-15,22-23H,9,16-21,24H2,1-7H3,(H,45,46)(H,39,40,41);11-19,22-23H,9-10,20-21H2,1-8H3,(H,37,38,39)
InChIKeyQCVSHXXKLHJFTF-UHFFFAOYSA-N
XLogP12.81
TPSA240.34 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.62
LogP ≤ 512.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 69069401
(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
(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,5-dimethoxyphenyl)carbamate
CID 69066745
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69202618
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
(2,4,6-trimethylphenyl) N-[(3,5-dichlorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 69066894
methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate
CID 69065672
(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 69069614
(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69065413
(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 166675854
[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid
CID 154456156
[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

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate (CID 87877841) is [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate is CCN(CC)CCN(C)C(=O)c1ccc(Nc2nc(-c3cccc(C)c3C)cc(N(C)C(=O)Oc3cc(OC)ccc3OC)n2)cc1.COc1ccc(OC)c(-c2cccc(C)c2C)c1CN(C(=O)O)c1ccnc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)n1.
What is the InChIKey of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is QCVSHXXKLHJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O7.C36H44N6O5/c1-25-10-8-11-28(26(25)2)35-29(30(47-4)12-13-31(35)48-5)24-44(38(45)46)34-14-15-39-37(41-34)40-27-22-32(49-6)36(50-7)33(23-27)51-21-9-16-43-19-17-42(3)18-20-43;1-9-42(10-2)21-20-40(5)34(43)26-14-16-27(17-15-26)37-35-38-30(29-13-11-12-24(3)25(29)4)23-33(39-35)41(6)36(44)47-32-22-28(45-7)18-19-31(32)46-8/h8,10-15,22-23H,9,16-21,24H2,1-7H3,(H,45,46)(H,39,40,41);11-19,22-23H,9-10,20-21H2,1-8H3,(H,37,38,39).
What are the key properties of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate?
[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 1341.62 g/mol, XLogP of 12.81, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-[[2-(2,3-dimethylphenyl)-3,6-dimethoxyphenyl]methyl]carbamic acid;(2,5-dimethoxyphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 87877841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).