1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone

C27H25ClIN5O3 — CID 134283199

About 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone (PubChem CID 134283199) has the molecular formula C27H25ClIN5O3 and a molecular weight of 629.89 g/mol. Its IUPAC name is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone.

Molecular Properties

• Compound Name: 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone
• PubChem CID: 134283199
• Molecular Formula: C27H25ClIN5O3
• Molecular Weight: 629.89 g/mol
• Exact Mass: 629.07
• IUPAC Name: 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NCC3CCCCN3C(=O)CI)c12
• InChI: InChI=1S/C27H25ClIN5O3/c28-22-12-19(37-18-7-2-1-3-8-18)9-10-20(22)25(36)21-15-31-27-24(21)26(32-16-33-27)30-14-17-6-4-5-11-34(17)23(35)13-29/h1-3,7-10,12,15-17H,4-6,11,13-14H2,(H2,30,31,32,33)
• InChIKey: APLQVSQLVWPDFM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]piperidin-1-yl]-2-iodoethanone?

The IUPAC name of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone (CID 134283199) is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone.

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

The canonical SMILES for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NCC3CCCCN3C(=O)CI)c12.

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

The InChIKey is APLQVSQLVWPDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClIN5O3/c28-22-12-19(37-18-7-2-1-3-8-18)9-10-20(22)25(36)21-15-31-27-24(21)26(32-16-33-27)30-14-17-6-4-5-11-34(17)23(35)13-29/h1-3,7-10,12,15-17H,4-6,11,13-14H2,(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]piperidin-1-yl]-2-iodoethanone?

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone has a molecular weight of 629.89 g/mol, XLogP of 5.86, 8 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]piperidin-1-yl]-2-iodoethanone is sourced from PubChem (CID 134283199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).