3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C20H16BrFN4O2S — CID 143439740

IUPAC3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(C3C=CC=CC(F)=C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H16BrFN4O2S/c1-29(27,28)16-8-6-15(7-9-16)24-19-11-18(13-4-2-3-5-14(22)10-13)25-20-17(21)12-23-26(19)20/h2-13,24H,1H3
InChIKeyBOHFVMCSSGJSGX-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.70
Rot. Bonds4

About 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143439740) has the molecular formula C20H16BrFN4O2S and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143439740
Molecular FormulaC20H16BrFN4O2S
Molecular Weight475.34 g/mol
Exact Mass474.02
IUPAC Name3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(C3C=CC=CC(F)=C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H16BrFN4O2S/c1-29(27,28)16-8-6-15(7-9-16)24-19-11-18(13-4-2-3-5-14(22)10-13)25-20-17(21)12-23-26(19)20/h2-13,24H,1H3
InChIKeyBOHFVMCSSGJSGX-UHFFFAOYSA-N
XLogP4.70
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
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
Triazolo[1,5-a]pyrimidine 16
CID 23645580
(5-Chloropyrazolo(1,5-a)Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine
CID 5287989
N-Methyl-N-[7-methyl-3-(phenylsulfonyl)pyrazolo[1,5-A]pyrimidin-2-YL]amine
CID 53326176
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
5-chloro-N-(4-methanesulfonylphenyl)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23645575
2-Methyl-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1480611
3-bromo-5-(2-chlorophenyl)-N-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143439740) is 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(Nc2cc(C3C=CC=CC(F)=C3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BOHFVMCSSGJSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O2S/c1-29(27,28)16-8-6-15(7-9-16)24-19-11-18(13-4-2-3-5-14(22)10-13)25-20-17(21)12-23-26(19)20/h2-13,24H,1H3.
What are the key properties of 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 475.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-fluorocyclohepta-2,4,6-trien-1-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143439740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).