N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane

C33H44ClN5O6 — CID 171560500

About N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane

N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane (PubChem CID 171560500) has the molecular formula C33H44ClN5O6 and a molecular weight of 642.20 g/mol. Its IUPAC name is N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane
• PubChem CID: 171560500
• Molecular Formula: C33H44ClN5O6
• Molecular Weight: 642.20 g/mol
• Exact Mass: 641.30
• IUPAC Name: N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane
• SMILES: CC(COCCCOCc1nc(N2CCCC2)c2oc3ccccc3c2n1)C(C)(CCNC=O)c1cc(Cl)c[nH]c1=O.COC
• InChI: InChI=1S/C31H38ClN5O5.C2H6O/c1-21(31(2,10-11-33-20-38)24-16-22(32)17-34-30(24)39)18-40-14-7-15-41-19-26-35-27-23-8-3-4-9-25(23)42-28(27)29(36-26)37-12-5-6-13-37;1-3-2/h3-4,8-9,16-17,20-21H,5-7,10-15,18-19H2,1-2H3,(H,33,38)(H,34,39);1-2H3
• InChIKey: HXINIZHNPZWWCM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 131.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane?

The IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane (CID 171560500) is N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane.

What is the SMILES notation for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane?

The canonical SMILES for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane is CC(COCCCOCc1nc(N2CCCC2)c2oc3ccccc3c2n1)C(C)(CCNC=O)c1cc(Cl)c[nH]c1=O.COC.

What is the InChIKey of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane?

The InChIKey is HXINIZHNPZWWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O5.C2H6O/c1-21(31(2,10-11-33-20-38)24-16-22(32)17-34-30(24)39)18-40-14-7-15-41-19-26-35-27-23-8-3-4-9-25(23)42-28(27)29(36-26)37-12-5-6-13-37;1-3-2/h3-4,8-9,16-17,20-21H,5-7,10-15,18-19H2,1-2H3,(H,33,38)(H,34,39);1-2H3.

What are the key properties of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane?

N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane has a molecular weight of 642.20 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane is sourced from PubChem (CID 171560500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).