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

C20H24N6O3S2 — CID 58169474

IUPACN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(/C=C/O)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H24N6O3S2/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/h6-12,26-27H,4-5H2,1-3H3,(H2,21,22,23,24,25)/b9-8+
InChIKeyODALMMNJVHAEFP-CMDGGOBGSA-N
MW460.59 g/mol
LogP4.15
Rot. Bonds7

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 58169474) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID58169474
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(/C=C/O)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H24N6O3S2/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/h6-12,26-27H,4-5H2,1-3H3,(H2,21,22,23,24,25)/b9-8+
InChIKeyODALMMNJVHAEFP-CMDGGOBGSA-N
XLogP4.15
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide (CID 58169474) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]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-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(/C=C/O)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-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is ODALMMNJVHAEFP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24N6O3S2/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/h6-12,26-27H,4-5H2,1-3H3,(H2,21,22,23,24,25)/b9-8+.
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 460.59 g/mol, XLogP of 4.15, 7 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-[(E)-2-hydroxyethenyl]pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 58169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).