4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide

C32H41ClN6O7 — CID 174025362

About 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide

4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 174025362) has the molecular formula C32H41ClN6O7 and a molecular weight of 657.17 g/mol. Its IUPAC name is 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 174025362
• Molecular Formula: C32H41ClN6O7
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.27
• IUPAC Name: 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: Nc1ncnc2c1c(C#CCNC(=O)c1ccc(C(=O)NCCOCCOCCCCCCCl)cc1)cn2[C@H]1CC(O)C(CO)O1
• InChI: InChI=1S/C32H41ClN6O7/c33-11-3-1-2-4-14-44-16-17-45-15-13-36-32(43)23-9-7-22(8-10-23)31(42)35-12-5-6-24-19-39(27-18-25(41)26(20-40)46-27)30-28(24)29(34)37-21-38-30/h7-10,19,21,25-27,40-41H,1-4,11-18,20H2,(H,35,42)(H,36,43)(H2,34,37,38)/t25?,26?,27-/m1/s1
• InChIKey: VBDXRGTWPUZMFZ-WZDPVOGJSA-N
• XLogP: 2.00
• TPSA: 183.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 174025362) is 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide is Nc1ncnc2c1c(C#CCNC(=O)c1ccc(C(=O)NCCOCCOCCCCCCCl)cc1)cn2[C@H]1CC(O)C(CO)O1.

What is the InChIKey of 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is VBDXRGTWPUZMFZ-WZDPVOGJSA-N. The full InChI is InChI=1S/C32H41ClN6O7/c33-11-3-1-2-4-14-44-16-17-45-15-13-36-32(43)23-9-7-22(8-10-23)31(42)35-12-5-6-24-19-39(27-18-25(41)26(20-40)46-27)30-28(24)29(34)37-21-38-30/h7-10,19,21,25-27,40-41H,1-4,11-18,20H2,(H,35,42)(H,36,43)(H2,34,37,38)/t25?,26?,27-/m1/s1.

What are the key properties of 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide?

4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 657.17 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[4-amino-7-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 174025362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).