4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C29H31N5O2 — CID 162659093

About 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 162659093) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
• PubChem CID: 162659093
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
• SMILES: C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)c12
• InChI: InChI=1S/C29H31N5O2/c1-7-24(35)34(6)16-20-15-30-27-25(20)26(31-17-32-27)22-9-8-10-23(18(22)2)33-28(36)19-11-13-21(14-12-19)29(3,4)5/h7-15,17H,1,16H2,2-6H3,(H,33,36)(H,30,31,32)
• InChIKey: JMPKWKAQXXADIE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 162659093) is 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)c12.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

The InChIKey is JMPKWKAQXXADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-7-24(35)34(6)16-20-15-30-27-25(20)26(31-17-32-27)22-9-8-10-23(18(22)2)33-28(36)19-11-13-21(14-12-19)29(3,4)5/h7-15,17H,1,16H2,2-6H3,(H,33,36)(H,30,31,32).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 162659093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).