4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

C37H42FN5O3Si — CID 174147213

About 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (PubChem CID 174147213) has the molecular formula C37H42FN5O3Si and a molecular weight of 651.86 g/mol. Its IUPAC name is 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
• PubChem CID: 174147213
• Molecular Formula: C37H42FN5O3Si
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.30
• IUPAC Name: 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
• SMILES: C=CC(=O)N1CC=C(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C6CC6)cc5)c(F)c4)c23)CC1
• InChI: InChI=1S/C37H42FN5O3Si/c1-5-33(44)42-16-14-27(15-17-42)31-22-43(24-46-18-19-47(2,3)4)36-34(31)35(40-23-41-36)29-12-13-30(32(38)20-29)21-39-37(45)28-10-8-26(9-11-28)25-6-7-25/h5,8-14,20,22-23,25H,1,6-7,15-19,21,24H2,2-4H3,(H,39,45)
• InChIKey: VMMLLJXZQVKJGO-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (CID 174147213) is 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is C=CC(=O)N1CC=C(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C6CC6)cc5)c(F)c4)c23)CC1.

What is the InChIKey of 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The InChIKey is VMMLLJXZQVKJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O3Si/c1-5-33(44)42-16-14-27(15-17-42)31-22-43(24-46-18-19-47(2,3)4)36-34(31)35(40-23-41-36)29-12-13-30(32(38)20-29)21-39-37(45)28-10-8-26(9-11-28)25-6-7-25/h5,8-14,20,22-23,25H,1,6-7,15-19,21,24H2,2-4H3,(H,39,45).

What are the key properties of 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide has a molecular weight of 651.86 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 174147213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).