4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide

C39H40IN5O4S — CID 70685853

About 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide

4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide (PubChem CID 70685853) has the molecular formula C39H40IN5O4S and a molecular weight of 801.75 g/mol. Its IUPAC name is 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide
• PubChem CID: 70685853
• Molecular Formula: C39H40IN5O4S
• Molecular Weight: 801.75 g/mol
• Exact Mass: 801.18
• IUPAC Name: 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide
• SMILES: CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C39H40IN5O4S/c1-3-5-20-44(21-6-4-2)39-41-19-17-36(42-39)34-16-13-29(25-35(34)38(47)45-22-18-27-9-7-8-10-30(27)26-45)37(46)43-50(48,49)33-15-12-28-11-14-32(40)23-31(28)24-33/h7-17,19,23-25H,3-6,18,20-22,26H2,1-2H3,(H,43,46)
• InChIKey: RGBWJMXGRPCRTB-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide?

The IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide (CID 70685853) is 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide.

What is the SMILES notation for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide?

The canonical SMILES for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.

What is the InChIKey of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide?

The InChIKey is RGBWJMXGRPCRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40IN5O4S/c1-3-5-20-44(21-6-4-2)39-41-19-17-36(42-39)34-16-13-29(25-35(34)38(47)45-22-18-27-9-7-8-10-30(27)26-45)37(46)43-50(48,49)33-15-12-28-11-14-32(40)23-31(28)24-33/h7-17,19,23-25H,3-6,18,20-22,26H2,1-2H3,(H,43,46).

What are the key properties of 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide?

4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide has a molecular weight of 801.75 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide is sourced from PubChem (CID 70685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).