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

C17H20N6O3S2 — CID 50943862

IUPAC5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ncc(CCCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C17H20N6O3S2/c18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h5-6,8-10,24H,1-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyJGOYWWHWKGLZMR-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.12
Rot. Bonds8

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

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 50943862) has the molecular formula C17H20N6O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID50943862
Molecular FormulaC17H20N6O3S2
Molecular Weight420.52 g/mol
Exact Mass420.10
IUPAC Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ncc(CCCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C17H20N6O3S2/c18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h5-6,8-10,24H,1-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyJGOYWWHWKGLZMR-UHFFFAOYSA-N
XLogP2.12
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 50943862) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(-c2ncc(CCCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is JGOYWWHWKGLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S2/c18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h5-6,8-10,24H,1-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23).
What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 420.52 g/mol, XLogP of 2.12, 8 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-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50943862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).