2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

C27H37N5O6S — CID 142477635

About 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (PubChem CID 142477635) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• PubChem CID: 142477635
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C27H37N5O6S/c1-4-7-20-22(18-34)30(3)25-24(20)28-26(29-27(25)35)21-17-19(8-9-23(21)38-16-5-2)39(36,37)32-13-11-31(12-14-32)10-6-15-33/h8-9,17-18,33H,4-7,10-16H2,1-3H3,(H,28,29,35)
• InChIKey: GWTXCOHWJKJJAF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (CID 142477635) is 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde is CCCOc1ccc(S(=O)(=O)N2CCN(CCCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The InChIKey is GWTXCOHWJKJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-4-7-20-22(18-34)30(3)25-24(20)28-26(29-27(25)35)21-17-19(8-9-23(21)38-16-5-2)39(36,37)32-13-11-31(12-14-32)10-6-15-33/h8-9,17-18,33H,4-7,10-16H2,1-3H3,(H,28,29,35).

What are the key properties of 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde has a molecular weight of 559.69 g/mol, XLogP of 2.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 142477635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).