3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

C21H30BrN5O2S — CID 143439816

IUPAC3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.CS(=O)(=O)C1C=CC(Nc2cc(C3CCCNC3)nc3c(Br)cnn23)=CCC1
InChIInChI=1S/C19H24BrN5O2S.C2H6/c1-28(26,27)15-6-2-5-14(7-8-15)23-18-10-17(13-4-3-9-21-11-13)24-19-16(20)12-22-25(18)19;1-2/h5,7-8,10,12-13,15,21,23H,2-4,6,9,11H2,1H3;1-2H3
InChIKeyXWOSSHKWXWJFDT-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.04
Rot. Bonds4

About 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 143439816) has the molecular formula C21H30BrN5O2S and a molecular weight of 496.48 g/mol. Its IUPAC name is 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

Compound Name3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
PubChem CID143439816
Molecular FormulaC21H30BrN5O2S
Molecular Weight496.48 g/mol
Exact Mass495.13
IUPAC Name3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.CS(=O)(=O)C1C=CC(Nc2cc(C3CCCNC3)nc3c(Br)cnn23)=CCC1
InChIInChI=1S/C19H24BrN5O2S.C2H6/c1-28(26,27)15-6-2-5-14(7-8-15)23-18-10-17(13-4-3-9-21-11-13)24-19-16(20)12-22-25(18)19;1-2/h5,7-8,10,12-13,15,21,23H,2-4,6,9,11H2,1H3;1-2H3
InChIKeyXWOSSHKWXWJFDT-UHFFFAOYSA-N
XLogP4.04
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-piperidin-3-yl-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 143439224
3-bromo-7-chloro-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 89363808
3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 10026764
3-bromo-5-piperidin-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159291178
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24822346
7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 118131964
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11395520
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090132
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
N-benzyl-5-piperidin-3-yl-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71011382
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The IUPAC name of 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 143439816) is 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.
What is the SMILES notation for 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The canonical SMILES for 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is CC.CS(=O)(=O)C1C=CC(Nc2cc(C3CCCNC3)nc3c(Br)cnn23)=CCC1.
What is the InChIKey of 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The InChIKey is XWOSSHKWXWJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2S.C2H6/c1-28(26,27)15-6-2-5-14(7-8-15)23-18-10-17(13-4-3-9-21-11-13)24-19-16(20)12-22-25(18)19;1-2/h5,7-8,10,12-13,15,21,23H,2-4,6,9,11H2,1H3;1-2H3.
What are the key properties of 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 496.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-methylsulfonylcyclohepta-1,6-dien-1-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 143439816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).