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

C20H26N6O3S2 — CID 58169505

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 58169505) has the molecular formula C20H26N6O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
• PubChem CID: 58169505
• Molecular Formula: C20H26N6O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
• InChI: InChI=1S/C20H26N6O3S2/c1-20(2,3)26-31(28,29)17-7-6-15(30-17)19-21-11-13(8-9-27)18(23-19)22-16-10-14(24-25-16)12-4-5-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H2,21,22,23,24,25)
• InChIKey: ULHLNGJVDPEUIA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 58169505) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

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

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

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

The InChIKey is ULHLNGJVDPEUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S2/c1-20(2,3)26-31(28,29)17-7-6-15(30-17)19-21-11-13(8-9-27)18(23-19)22-16-10-14(24-25-16)12-4-5-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H2,21,22,23,24,25).

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 462.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 58169505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).