4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide

C34H40N8O2 — CID 123551774

About 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide

4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 123551774) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide
• PubChem CID: 123551774
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide
• SMILES: CCCc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C34H40N8O2/c1-4-6-23-14-16-36-28(19-23)39-34(44)25-10-8-24(9-11-25)30-22(2)42(33-31(30)32(35)37-21-38-33)27-15-18-41(20-27)29(43)7-5-17-40(3)26-12-13-26/h5,7-11,14,16,19,21,26-27H,4,6,12-13,15,17-18,20H2,1-3H3,(H2,35,37,38)(H,36,39,44)/t27-/m1/s1
• InChIKey: ATEYDXQQESNROS-HHHXNRCGSA-N
• XLogP: 5.01
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 123551774) is 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3c(C)n([C@@H]4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide?

The InChIKey is ATEYDXQQESNROS-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-4-6-23-14-16-36-28(19-23)39-34(44)25-10-8-24(9-11-25)30-22(2)42(33-31(30)32(35)37-21-38-33)27-15-18-41(20-27)29(43)7-5-17-40(3)26-12-13-26/h5,7-11,14,16,19,21,26-27H,4,6,12-13,15,17-18,20H2,1-3H3,(H2,35,37,38)(H,36,39,44)/t27-/m1/s1.

What are the key properties of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide?

4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 592.75 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 123551774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).