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

C32H41ClN6O7 — CID 166130822

About 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 166130822) has the molecular formula C32H41ClN6O7 and a molecular weight of 657.17 g/mol. Its IUPAC name is 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 166130822
• Molecular Formula: C32H41ClN6O7
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.27
• IUPAC Name: 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: Nc1nc2c(c(C#CCNC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)cn2C2CCC(CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C32H41ClN6O7/c33-13-3-1-2-4-16-44-18-19-45-17-15-36-30(42)23-9-7-22(8-10-23)29(41)35-14-5-6-24-20-39(26-12-11-25(21-40)46-26)28-27(24)31(43)38-32(34)37-28/h7-10,20,25-26,40H,1-4,11-19,21H2,(H,35,41)(H,36,42)(H3,34,37,38,43)
• InChIKey: CKRMKURWUJLPEI-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 182.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 166130822) is 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide is Nc1nc2c(c(C#CCNC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)cn2C2CCC(CO)O2)c(=O)[nH]1.

What is the InChIKey of 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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 CKRMKURWUJLPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O7/c33-13-3-1-2-4-16-44-18-19-45-17-15-36-30(42)23-9-7-22(8-10-23)29(41)35-14-5-6-24-20-39(26-12-11-25(21-40)46-26)28-27(24)31(43)38-32(34)37-28/h7-10,20,25-26,40H,1-4,11-19,21H2,(H,35,41)(H,36,42)(H3,34,37,38,43).

What are the key properties of 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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 2.32, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-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 166130822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).