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

C16H16N5O3S2- — CID 123440136

IUPAC5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate
SMILESO=S([O-])c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H17N5O3S2/c22-6-5-10-8-17-16(12-3-4-14(25-12)26(23)24)19-15(10)18-13-7-11(20-21-13)9-1-2-9/h3-4,7-9,22H,1-2,5-6H2,(H,23,24)(H2,17,18,19,20,21)/p-1
InChIKeyLJVAQCFSHDMYHU-UHFFFAOYSA-M
MW390.47 g/mol
LogP2.32
Rot. Bonds7

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

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate (PubChem CID 123440136) has the molecular formula C16H16N5O3S2- and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate.

Molecular Properties

Compound Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate
PubChem CID123440136
Molecular FormulaC16H16N5O3S2-
Molecular Weight390.47 g/mol
Exact Mass390.07
IUPAC Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate
SMILESO=S([O-])c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H17N5O3S2/c22-6-5-10-8-17-16(12-3-4-14(25-12)26(23)24)19-15(10)18-13-7-11(20-21-13)9-1-2-9/h3-4,7-9,22H,1-2,5-6H2,(H,23,24)(H2,17,18,19,20,21)/p-1
InChIKeyLJVAQCFSHDMYHU-UHFFFAOYSA-M
XLogP2.32
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
CID 50898364
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-pyrimidin-2-yl]thiophene-2-sulfonamide
CID 50943452
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methyl-pyrimidin-2-yl]thiophene-2-sulfonamide
CID 50943377
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide
CID 50943864
CID 134815860
CID 134815860
5-[4-[(5-Cyclopropyl-1-methyl-pyrazol-3-yl)amino]-5-methyl-pyrimidin-2-yl]thiophene-2-sulfonamide
CID 68375232
[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]methanol
CID 50943288
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-(2-thienyl)pyrimidin-4-amine
CID 50943451
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
CID 50944028
5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 58169151
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
CID 58169234
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
CID 58169267

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-sulfinate?
The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate (CID 123440136) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate.
What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate?
The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate is O=S([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-sulfinate?
The InChIKey is LJVAQCFSHDMYHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N5O3S2/c22-6-5-10-8-17-16(12-3-4-14(25-12)26(23)24)19-15(10)18-13-7-11(20-21-13)9-1-2-9/h3-4,7-9,22H,1-2,5-6H2,(H,23,24)(H2,17,18,19,20,21)/p-1.
What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate?
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfinate has a molecular weight of 390.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 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-sulfinate is sourced from PubChem (CID 123440136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).