5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide

C30H36N6O6S — CID 143585406

About 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide

5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide (PubChem CID 143585406) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide
• PubChem CID: 143585406
• Molecular Formula: C30H36N6O6S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.24
• IUPAC Name: 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide
• SMILES: COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(N)CN)n2)cc1
• InChI: InChI=1S/C30H36N6O6S/c1-30(2,3)20-12-15-25(33-17-20)43(37,38)36-28-26(42-24-9-7-6-8-23(24)40-5)29(41-18-21(32)16-31)35-27(34-28)19-10-13-22(39-4)14-11-19/h6-15,17,21H,16,18,31-32H2,1-5H3,(H,34,35,36)
• InChIKey: NPXAQFZGDPUZDU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 173.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide?

The IUPAC name of 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide (CID 143585406) is 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide.

What is the SMILES notation for 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide?

The canonical SMILES for 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(N)CN)n2)cc1.

What is the InChIKey of 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide?

The InChIKey is NPXAQFZGDPUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6S/c1-30(2,3)20-12-15-25(33-17-20)43(37,38)36-28-26(42-24-9-7-6-8-23(24)40-5)29(41-18-21(32)16-31)35-27(34-28)19-10-13-22(39-4)14-11-19/h6-15,17,21H,16,18,31-32H2,1-5H3,(H,34,35,36).

What are the key properties of 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide?

5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide has a molecular weight of 608.72 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[6-(2,3-diaminopropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 143585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).