N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C35H48Cl2N8O5Si — CID 140856204

IUPACN-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(COCC[Si](C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C35H48Cl2N8O5Si/c1-9-31(46)41-26-19-24(44-15-13-43(10-2)14-16-44)11-12-25(26)40-29-21-30(39-22-38-29)42(3)35(47)45(23-50-17-18-51(6,7)8)34-32(36)27(48-4)20-28(49-5)33(34)37/h9,11-12,19-22H,1,10,13-18,23H2,2-8H3,(H,41,46)(H,38,39,40)
InChIKeyLEPQCPWCUOZWSX-UHFFFAOYSA-N
MW759.81 g/mol
LogP7.19
Rot. Bonds15

About N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 140856204) has the molecular formula C35H48Cl2N8O5Si and a molecular weight of 759.81 g/mol. Its IUPAC name is N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID140856204
Molecular FormulaC35H48Cl2N8O5Si
Molecular Weight759.81 g/mol
Exact Mass758.29
IUPAC NameN-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(COCC[Si](C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIInChI=1S/C35H48Cl2N8O5Si/c1-9-31(46)41-26-19-24(44-15-13-43(10-2)14-16-44)11-12-25(26)40-29-21-30(39-22-38-29)42(3)35(47)45(23-50-17-18-51(6,7)8)34-32(36)27(48-4)20-28(49-5)33(34)37/h9,11-12,19-22H,1,10,13-18,23H2,2-8H3,(H,41,46)(H,38,39,40)
InChIKeyLEPQCPWCUOZWSX-UHFFFAOYSA-N
XLogP7.19
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.81
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 161090675
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
2-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 122624380
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 118025209
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
(2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin
CID 145170649
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118029325
N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146412540
tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate
CID 123932149

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 140856204) is N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(COCC[Si](C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1.
What is the InChIKey of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is LEPQCPWCUOZWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48Cl2N8O5Si/c1-9-31(46)41-26-19-24(44-15-13-43(10-2)14-16-44)11-12-25(26)40-29-21-30(39-22-38-29)42(3)35(47)45(23-50-17-18-51(6,7)8)34-32(36)27(48-4)20-28(49-5)33(34)37/h9,11-12,19-22H,1,10,13-18,23H2,2-8H3,(H,41,46)(H,38,39,40).
What are the key properties of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 759.81 g/mol, XLogP of 7.19, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 140856204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).