4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C22H22BrN5O4S — CID 21035725

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1)N(CCO)CCO
InChIInChI=1S/C22H22BrN5O4S/c23-19-15-24-28-21(14-20(26-22(19)28)16-4-2-1-3-5-16)25-17-6-8-18(9-7-17)33(31,32)27(10-12-29)11-13-30/h1-9,14-15,25,29-30H,10-13H2
InChIKeyRMSGEYHHSLCACX-UHFFFAOYSA-N
MW532.42 g/mol
LogP2.88
Rot. Bonds9

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 21035725) has the molecular formula C22H22BrN5O4S and a molecular weight of 532.42 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
PubChem CID21035725
Molecular FormulaC22H22BrN5O4S
Molecular Weight532.42 g/mol
Exact Mass531.06
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1)N(CCO)CCO
InChIInChI=1S/C22H22BrN5O4S/c23-19-15-24-28-21(14-20(26-22(19)28)16-4-2-1-3-5-16)25-17-6-8-18(9-7-17)33(31,32)27(10-12-29)11-13-30/h1-9,14-15,25,29-30H,10-13H2
InChIKeyRMSGEYHHSLCACX-UHFFFAOYSA-N
XLogP2.88
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
3-bromo-5-(2-chlorophenyl)-N-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170
4-[(4-Indazol-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 70691237
4-[[4-(3-Ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70691239
4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 155566560
4-[[2-Amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
CID 162394808
4-[(2-Amino-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide
CID 162394972

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 21035725) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1)N(CCO)CCO.
What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is RMSGEYHHSLCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4S/c23-19-15-24-28-21(14-20(26-22(19)28)16-4-2-1-3-5-16)25-17-6-8-18(9-7-17)33(31,32)27(10-12-29)11-13-30/h1-9,14-15,25,29-30H,10-13H2.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 532.42 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 21035725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).