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

C37H46ClN7O2Si — CID 90271189

IUPAC2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide
SMILESCNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCCC[Si](C)(C)C)n1
InChIInChI=1S/C37H46ClN7O2Si/c1-26-8-13-29(38)22-31(26)35-32(36(39)46)23-33(45(35)25-47-20-7-21-48(4,5)6)34-28(24-41-37(40-2)42-34)12-9-27-10-14-30(15-11-27)44-18-16-43(3)17-19-44/h8,10-11,13-15,22-24H,7,16-21,25H2,1-6H3,(H2,39,46)(H,40,41,42)
InChIKeyHPMWSWIAEPBWJR-UHFFFAOYSA-N
MW684.36 g/mol
LogP6.57
Rot. Bonds11

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

2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide (PubChem CID 90271189) has the molecular formula C37H46ClN7O2Si and a molecular weight of 684.36 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-(3-trimethylsilylpropoxymethyl)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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide
PubChem CID90271189
Molecular FormulaC37H46ClN7O2Si
Molecular Weight684.36 g/mol
Exact Mass683.32
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide
SMILESCNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCCC[Si](C)(C)C)n1
InChIInChI=1S/C37H46ClN7O2Si/c1-26-8-13-29(38)22-31(26)35-32(36(39)46)23-33(45(35)25-47-20-7-21-48(4,5)6)34-28(24-41-37(40-2)42-34)12-9-27-10-14-30(15-11-27)44-18-16-43(3)17-19-44/h8,10-11,13-15,22-24H,7,16-21,25H2,1-6H3,(H2,39,46)(H,40,41,42)
InChIKeyHPMWSWIAEPBWJR-UHFFFAOYSA-N
XLogP6.57
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.36
LogP ≤ 56.57
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-(3-trimethylsilylpropoxymethyl)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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide (CID 90271189) is 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(3-trimethylsilylpropoxymethyl)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-(3-trimethylsilylpropoxymethyl)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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide is CNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCCC[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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide?
The InChIKey is HPMWSWIAEPBWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN7O2Si/c1-26-8-13-29(38)22-31(26)35-32(36(39)46)23-33(45(35)25-47-20-7-21-48(4,5)6)34-28(24-41-37(40-2)42-34)12-9-27-10-14-30(15-11-27)44-18-16-43(3)17-19-44/h8,10-11,13-15,22-24H,7,16-21,25H2,1-6H3,(H2,39,46)(H,40,41,42).
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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide has a molecular weight of 684.36 g/mol, XLogP of 6.57, 11 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-(3-trimethylsilylpropoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 90271189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).