N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide

C37H42ClN5O3Si — CID 140738660

About N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide

N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 140738660) has the molecular formula C37H42ClN5O3Si and a molecular weight of 668.31 g/mol. Its IUPAC name is N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• PubChem CID: 140738660
• Molecular Formula: C37H42ClN5O3Si
• Molecular Weight: 668.31 g/mol
• Exact Mass: 667.27
• IUPAC Name: N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OC1CCC(Cn2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3)c3c(Cl)ncnc32)CC1
• InChI: InChI=1S/C37H42ClN5O3Si/c1-37(2,3)47(4,5)46-29-19-13-25(14-20-29)22-42-23-31(32-33(38)39-24-40-34(32)42)26-15-17-27(18-16-26)41-35(44)30-12-9-21-43(36(30)45)28-10-7-6-8-11-28/h6-12,15-18,21,23-25,29H,13-14,19-20,22H2,1-5H3,(H,41,44)
• InChIKey: DFTHKSLDADDOFG-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.31
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The IUPAC name of N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 140738660) is N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide is CC(C)(C)[Si](C)(C)OC1CCC(Cn2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3)c3c(Cl)ncnc32)CC1.

What is the InChIKey of N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

The InChIKey is DFTHKSLDADDOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O3Si/c1-37(2,3)47(4,5)46-29-19-13-25(14-20-29)22-42-23-31(32-33(38)39-24-40-34(32)42)26-15-17-27(18-16-26)41-35(44)30-12-9-21-43(36(30)45)28-10-7-6-8-11-28/h6-12,15-18,21,23-25,29H,13-14,19-20,22H2,1-5H3,(H,41,44).

What are the key properties of N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide?

N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 668.31 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 140738660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).