1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one

C28H24ClN5O3 — CID 134283160

About 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134283160) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 134283160
• Molecular Formula: C28H24ClN5O3
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
• InChI: InChI=1S/C28H24ClN5O3/c1-2-7-24(35)34-13-6-8-18(34)15-30-27-25-22(16-31-28(25)33-17-32-27)26(36)21-12-11-20(14-23(21)29)37-19-9-4-3-5-10-19/h3-5,9-12,14,16-18H,6,8,13,15H2,1H3,(H2,30,31,32,33)
• InChIKey: FJFFSFQTZCRVNR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134283160) is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.

What is the InChIKey of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is FJFFSFQTZCRVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-2-7-24(35)34-13-6-8-18(34)15-30-27-25-22(16-31-28(25)33-17-32-27)26(36)21-12-11-20(14-23(21)29)37-19-9-4-3-5-10-19/h3-5,9-12,14,16-18H,6,8,13,15H2,1H3,(H2,30,31,32,33).

What are the key properties of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 513.99 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134283160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).