4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

C38H49N5O3Si — CID 170561376

IUPAC4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILESC=CC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIInChI=1S/C38H49N5O3Si/c1-8-33(44)42-19-17-28(18-20-42)32-24-43(26-46-21-22-47(5,6)7)36-34(32)35(40-25-41-36)29-11-9-27(10-12-29)23-39-37(45)30-13-15-31(16-14-30)38(2,3)4/h8-16,24-25,28H,1,17-23,26H2,2-7H3,(H,39,45)
InChIKeyFLWBMEQNAUMJEL-UHFFFAOYSA-N
MW651.93 g/mol
LogP7.53
Rot. Bonds11

About 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (PubChem CID 170561376) has the molecular formula C38H49N5O3Si and a molecular weight of 651.93 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
PubChem CID170561376
Molecular FormulaC38H49N5O3Si
Molecular Weight651.93 g/mol
Exact Mass651.36
IUPAC Name4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILESC=CC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIInChI=1S/C38H49N5O3Si/c1-8-33(44)42-19-17-28(18-20-42)32-24-43(26-46-21-22-47(5,6)7)36-34(32)35(40-25-41-36)29-11-9-27(10-12-29)23-39-37(45)30-13-15-31(16-14-30)38(2,3)4/h8-16,24-25,28H,1,17-23,26H2,2-7H3,(H,39,45)
InChIKeyFLWBMEQNAUMJEL-UHFFFAOYSA-N
XLogP7.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.93
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (CID 170561376) is 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is C=CC(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1.
What is the InChIKey of 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The InChIKey is FLWBMEQNAUMJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3Si/c1-8-33(44)42-19-17-28(18-20-42)32-24-43(26-46-21-22-47(5,6)7)36-34(32)35(40-25-41-36)29-11-9-27(10-12-29)23-39-37(45)30-13-15-31(16-14-30)38(2,3)4/h8-16,24-25,28H,1,17-23,26H2,2-7H3,(H,39,45).
What are the key properties of 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide has a molecular weight of 651.93 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[5-(1-prop-2-enoylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 170561376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).