1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C34H53N5O4S — CID 150533561

About 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 150533561) has the molecular formula C34H53N5O4S and a molecular weight of 627.90 g/mol. Its IUPAC name is 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 150533561
• Molecular Formula: C34H53N5O4S
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.38
• IUPAC Name: 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCCCCC(CC(CC)S(=O)(=O)c1ccc(OCCC)c(-c2nc3c(CCC)nn(C)c3c(=O)[nH]2)c1)CN1CCCC1
• InChI: InChI=1S/C34H53N5O4S/c1-6-10-11-12-16-25(24-39-19-13-14-20-39)22-26(9-4)44(41,42)27-17-18-30(43-21-8-3)28(23-27)33-35-31-29(15-7-2)37-38(5)32(31)34(40)36-33/h17-18,23,25-26H,6-16,19-22,24H2,1-5H3,(H,35,36,40)
• InChIKey: IEIYRGCYBOYUKS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 150533561) is 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCCCCC(CC(CC)S(=O)(=O)c1ccc(OCCC)c(-c2nc3c(CCC)nn(C)c3c(=O)[nH]2)c1)CN1CCCC1.

What is the InChIKey of 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is IEIYRGCYBOYUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O4S/c1-6-10-11-12-16-25(24-39-19-13-14-20-39)22-26(9-4)44(41,42)27-17-18-30(43-21-8-3)28(23-27)33-35-31-29(15-7-2)37-38(5)32(31)34(40)36-33/h17-18,23,25-26H,6-16,19-22,24H2,1-5H3,(H,35,36,40).

What are the key properties of 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 627.90 g/mol, XLogP of 6.69, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 150533561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).