5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide

C17H16N6O2S2 — CID 50943531

IUPAC5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H16N6O2S2/c1-3-10-9-19-17(13-6-7-15(26-13)27(24,25)18-2)21-16(10)20-14-8-12(22-23-14)11-4-5-11/h1,6-9,11,18H,4-5H2,2H3,(H2,19,20,21,22,23)
InChIKeyOXAPAKHYIZSZGW-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.44
Rot. Bonds6

About 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 50943531) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
PubChem CID50943531
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H16N6O2S2/c1-3-10-9-19-17(13-6-7-15(26-13)27(24,25)18-2)21-16(10)20-14-8-12(22-23-14)11-4-5-11/h1,6-9,11,18H,4-5H2,2H3,(H2,19,20,21,22,23)
InChIKeyOXAPAKHYIZSZGW-UHFFFAOYSA-N
XLogP2.44
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide (CID 50943531) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide is C#Cc1cnc(-c2ccc(S(=O)(=O)NC)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is OXAPAKHYIZSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-3-10-9-19-17(13-6-7-15(26-13)27(24,25)18-2)21-16(10)20-14-8-12(22-23-14)11-4-5-11/h1,6-9,11,18H,4-5H2,2H3,(H2,19,20,21,22,23).
What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide?
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 400.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 50943531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).