3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine

C21H31BrN4O — CID 130354110

IUPAC3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(Br)c2n1
InChIInChI=1S/C21H31BrN4O/c1-20(2,3)21(4,5)27-15-17-9-7-12-25(17)11-6-8-16-10-13-26-19(24-16)18(22)14-23-26/h6,8,10,13-14,17H,7,9,11-12,15H2,1-5H3/b8-6+/t17-/m0/s1
InChIKeyXUDZIDOWBSYNKH-JKNJVXJCSA-N
MW435.41 g/mol
LogP4.81
Rot. Bonds6

About 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine

3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 130354110) has the molecular formula C21H31BrN4O and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine
PubChem CID130354110
Molecular FormulaC21H31BrN4O
Molecular Weight435.41 g/mol
Exact Mass434.17
IUPAC Name3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(Br)c2n1
InChIInChI=1S/C21H31BrN4O/c1-20(2,3)21(4,5)27-15-17-9-7-12-25(17)11-6-8-16-10-13-26-19(24-16)18(22)14-23-26/h6,8,10,13-14,17H,7,9,11-12,15H2,1-5H3/b8-6+/t17-/m0/s1
InChIKeyXUDZIDOWBSYNKH-JKNJVXJCSA-N
XLogP4.81
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 130354111
(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-en-1-ol
CID 130354106
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate
CID 130354107
3-bromo-5-[2-(2-methylpropyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167886338
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 167436672
3-[5-[3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]propyl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluorophenol
CID 140807619
1-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-cyclohexyl-2-methylpropan-2-ol
CID 167754769
3-bromo-5-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167934366
2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol
CID 158781405
4-[(2R)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-methyl-1,3-thiazole
CID 167992321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine (CID 130354110) is 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine is CC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is XUDZIDOWBSYNKH-JKNJVXJCSA-N. The full InChI is InChI=1S/C21H31BrN4O/c1-20(2,3)21(4,5)27-15-17-9-7-12-25(17)11-6-8-16-10-13-26-19(24-16)18(22)14-23-26/h6,8,10,13-14,17H,7,9,11-12,15H2,1-5H3/b8-6+/t17-/m0/s1.
What are the key properties of 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine?
3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 435.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 130354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).