6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

C18H22BrN5S — CID 143441884

IUPAC6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.Nc1c(Br)c(N2CCCC2)nc2c(Sc3ccccc3)cnn12
InChIInChI=1S/C16H16BrN5S.C2H6/c17-13-14(18)22-15(20-16(13)21-8-4-5-9-21)12(10-19-22)23-11-6-2-1-3-7-11;1-2/h1-3,6-7,10H,4-5,8-9,18H2;1-2H3
InChIKeyYVEKLFOELMQBPJ-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.85
Rot. Bonds3

About 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 143441884) has the molecular formula C18H22BrN5S and a molecular weight of 420.38 g/mol. Its IUPAC name is 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

Compound Name6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
PubChem CID143441884
Molecular FormulaC18H22BrN5S
Molecular Weight420.38 g/mol
Exact Mass419.08
IUPAC Name6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESCC.Nc1c(Br)c(N2CCCC2)nc2c(Sc3ccccc3)cnn12
InChIInChI=1S/C16H16BrN5S.C2H6/c17-13-14(18)22-15(20-16(13)21-8-4-5-9-21)12(10-19-22)23-11-6-2-1-3-7-11;1-2/h1-3,6-7,10H,4-5,8-9,18H2;1-2H3
InChIKeyYVEKLFOELMQBPJ-UHFFFAOYSA-N
XLogP4.85
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Methylsulfonyl)-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1480583
6-(Tert-butylsulfonyl)-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
CID 1480584
3-(Phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-2-ylamine
CID 129869174
6-Phenylsulfanyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 10085936
5-[(3S)-3-aminopyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 16225775
5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 16225976
6-Bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71011380
3-Phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71058358
6-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71058459
3-bromo-N-(4-methylsulfonylphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71198267
6-bromo-5-[(3S)-3-methylpyrrolidin-1-yl]-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71200424
N-methyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-2-amine
CID 130451598

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The IUPAC name of 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 143441884) is 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.
What is the SMILES notation for 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The canonical SMILES for 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is CC.Nc1c(Br)c(N2CCCC2)nc2c(Sc3ccccc3)cnn12.
What is the InChIKey of 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The InChIKey is YVEKLFOELMQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5S.C2H6/c17-13-14(18)22-15(20-16(13)21-8-4-5-9-21)12(10-19-22)23-11-6-2-1-3-7-11;1-2/h1-3,6-7,10H,4-5,8-9,18H2;1-2H3.
What are the key properties of 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 420.38 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenylsulfanyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 143441884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).