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

C36H44ClN7O2Si — CID 90277004

IUPAC2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C36H44ClN7O2Si/c1-25-7-12-28(37)21-30(25)34-31(35(38)45)22-32(44(34)24-46-19-20-47(4,5)6)33-27(23-40-36(39-2)41-33)11-8-26-9-13-29(14-10-26)43-17-15-42(3)16-18-43/h7,9-10,12-14,21-23H,15-20,24H2,1-6H3,(H2,38,45)(H,39,40,41)
InChIKeyKTDVTTHCUSHQRE-UHFFFAOYSA-N
MW670.33 g/mol
LogP6.18
Rot. Bonds10

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

2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 90277004) has the molecular formula C36H44ClN7O2Si and a molecular weight of 670.33 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
PubChem CID90277004
Molecular FormulaC36H44ClN7O2Si
Molecular Weight670.33 g/mol
Exact Mass669.30
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C36H44ClN7O2Si/c1-25-7-12-28(37)21-30(25)34-31(35(38)45)22-32(44(34)24-46-19-20-47(4,5)6)33-27(23-40-36(39-2)41-33)11-8-26-9-13-29(14-10-26)43-17-15-42(3)16-18-43/h7,9-10,12-14,21-23H,15-20,24H2,1-6H3,(H2,38,45)(H,39,40,41)
InChIKeyKTDVTTHCUSHQRE-UHFFFAOYSA-N
XLogP6.18
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.33
LogP ≤ 56.18
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 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 90277004) is 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is CNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The InChIKey is KTDVTTHCUSHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN7O2Si/c1-25-7-12-28(37)21-30(25)34-31(35(38)45)22-32(44(34)24-46-19-20-47(4,5)6)33-27(23-40-36(39-2)41-33)11-8-26-9-13-29(14-10-26)43-17-15-42(3)16-18-43/h7,9-10,12-14,21-23H,15-20,24H2,1-6H3,(H2,38,45)(H,39,40,41).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 670.33 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 90277004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).