5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide

C16H18N6O3S2 — CID 50943778

About 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 50943778) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
• PubChem CID: 50943778
• Molecular Formula: C16H18N6O3S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.09
• IUPAC Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
• SMILES: NS(=O)(=O)c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
• InChI: InChI=1S/C16H18N6O3S2/c17-27(24,25)14-4-3-12(26-14)16-18-8-10(5-6-23)15(20-16)19-13-7-11(21-22-13)9-1-2-9/h3-4,7-9,23H,1-2,5-6H2,(H2,17,24,25)(H2,18,19,20,21,22)
• InChIKey: XLLWCGRHBVGLCZ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 50943778) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.

What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?

The InChIKey is XLLWCGRHBVGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c17-27(24,25)14-4-3-12(26-14)16-18-8-10(5-6-23)15(20-16)19-13-7-11(21-22-13)9-1-2-9/h3-4,7-9,23H,1-2,5-6H2,(H2,17,24,25)(H2,18,19,20,21,22).

What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 406.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50943778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).