5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one

C32H38ClN5O4 — CID 171560574

About 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one

5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one (PubChem CID 171560574) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
• PubChem CID: 171560574
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
• SMILES: CC1CN(C(=O)CCOCCc2nc(CC3CCCN3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C32H38ClN5O4/c1-20-19-38(13-11-32(20,2)24-16-21(33)18-35-31(24)40)28(39)10-15-41-14-9-27-36-25(17-22-6-5-12-34-22)30-29(37-27)23-7-3-4-8-26(23)42-30/h3-4,7-8,16,18,20,22,34H,5-6,9-15,17,19H2,1-2H3,(H,35,40)
• InChIKey: ZZNJERVARSODIQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The IUPAC name of 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one (CID 171560574) is 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one is CC1CN(C(=O)CCOCCc2nc(CC3CCCN3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)c[nH]c1=O.

What is the InChIKey of 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

The InChIKey is ZZNJERVARSODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-20-19-38(13-11-32(20,2)24-16-21(33)18-35-31(24)40)28(39)10-15-41-14-9-27-36-25(17-22-6-5-12-34-22)30-29(37-27)23-7-3-4-8-26(23)42-30/h3-4,7-8,16,18,20,22,34H,5-6,9-15,17,19H2,1-2H3,(H,35,40).

What are the key properties of 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one?

5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one has a molecular weight of 592.14 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171560574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).