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

C20H20N6O3S — CID 58169185

IUPAC3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESC#Cc1cnc(-c2cccc(S(=O)(=O)NCCO)c2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H20N6O3S/c1-2-13-12-21-19(15-4-3-5-16(10-15)30(28,29)22-8-9-27)24-20(13)23-18-11-17(25-26-18)14-6-7-14/h1,3-5,10-12,14,22,27H,6-9H2,(H2,21,23,24,25,26)
InChIKeyNESIUNSOOGWTFM-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.74
Rot. Bonds8

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

3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 58169185) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID58169185
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESC#Cc1cnc(-c2cccc(S(=O)(=O)NCCO)c2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H20N6O3S/c1-2-13-12-21-19(15-4-3-5-16(10-15)30(28,29)22-8-9-27)24-20(13)23-18-11-17(25-26-18)14-6-7-14/h1,3-5,10-12,14,22,27H,6-9H2,(H2,21,23,24,25,26)
InChIKeyNESIUNSOOGWTFM-UHFFFAOYSA-N
XLogP1.74
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 58169527
N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide
CID 50943688
4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol
CID 58169255
2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen
CID 161039216
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol
CID 58169183
methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride
CID 86651549
5-(1-chloroethenyl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylpyrimidin-4-amine
CID 50943216
tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate
CID 123324102
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
CID 161093014
(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
CID 161093015
(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
CID 161208737
[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 58169185) is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide is C#Cc1cnc(-c2cccc(S(=O)(=O)NCCO)c2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is NESIUNSOOGWTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-2-13-12-21-19(15-4-3-5-16(10-15)30(28,29)22-8-9-27)24-20(13)23-18-11-17(25-26-18)14-6-7-14/h1,3-5,10-12,14,22,27H,6-9H2,(H2,21,23,24,25,26).
What are the key properties of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 58169185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).