5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C35H42ClN7O2Si — CID 90271520

IUPAC5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C35H42ClN7O2Si/c1-24-6-11-27(36)20-29(24)33-30(34(37)44)21-31(43(33)23-45-18-19-46(3,4)5)32-26(22-39-35(38)40-32)10-7-25-8-12-28(13-9-25)42-16-14-41(2)15-17-42/h6,8-9,11-13,20-22H,14-19,23H2,1-5H3,(H2,37,44)(H2,38,39,40)
InChIKeyMLIQYVXZXLKUPN-UHFFFAOYSA-N
MW656.31 g/mol
LogP5.72
Rot. Bonds9

About 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 90271520) has the molecular formula C35H42ClN7O2Si and a molecular weight of 656.31 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
PubChem CID90271520
Molecular FormulaC35H42ClN7O2Si
Molecular Weight656.31 g/mol
Exact Mass655.29
IUPAC Name5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C35H42ClN7O2Si/c1-24-6-11-27(36)20-29(24)33-30(34(37)44)21-31(43(33)23-45-18-19-46(3,4)5)32-26(22-39-35(38)40-32)10-7-25-8-12-28(13-9-25)42-16-14-41(2)15-17-42/h6,8-9,11-13,20-22H,14-19,23H2,1-5H3,(H2,37,44)(H2,38,39,40)
InChIKeyMLIQYVXZXLKUPN-UHFFFAOYSA-N
XLogP5.72
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.31
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 90271520) is 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)n1COCC[Si](C)(C)C.
What is the InChIKey of 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The InChIKey is MLIQYVXZXLKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN7O2Si/c1-24-6-11-27(36)20-29(24)33-30(34(37)44)21-31(43(33)23-45-18-19-46(3,4)5)32-26(22-39-35(38)40-32)10-7-25-8-12-28(13-9-25)42-16-14-41(2)15-17-42/h6,8-9,11-13,20-22H,14-19,23H2,1-5H3,(H2,37,44)(H2,38,39,40).
What are the key properties of 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 656.31 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 90271520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).