(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane

C22H21FN6O2S — CID 158738449

IUPAC(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane
SMILESOCc1cnn2c(NC[C@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S
InChIInChI=1S/C22H19FN6O2.H2S/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;/h1-10,20,25-26,30-31H,11-12H2;1H2/t20-;/m0./s1
InChIKeyILZDAXHBESUQKD-BDQAORGHSA-N
MW452.52 g/mol
LogP3.16
Rot. Bonds6

About (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane

(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane (PubChem CID 158738449) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane.

Molecular Properties

Compound Name(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane
PubChem CID158738449
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane
SMILESOCc1cnn2c(NC[C@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S
InChIInChI=1S/C22H19FN6O2.H2S/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;/h1-10,20,25-26,30-31H,11-12H2;1H2/t20-;/m0./s1
InChIKeyILZDAXHBESUQKD-BDQAORGHSA-N
XLogP3.16
TPSA111.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane with MolForge

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Related Compounds

5-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)propyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 135376544
5-(5-fluoro-3-pyridinyl)-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 140944726
(2R)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 142460267
[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 135376370
5-(5-fluoro-3-pyridinyl)-3-methyl-N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 140944634
tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 135376549
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 167320617
5-(5-fluoro-3-pyridinyl)-3-propan-2-yl-N-[2-(5-propyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 142460309
3-[2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indole-5,7-diol
CID 140944585
(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 140944696
[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol
CID 155220135
1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 135363335

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?
The IUPAC name of (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane (CID 158738449) is (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane.
What is the SMILES notation for (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?
The canonical SMILES for (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane is OCc1cnn2c(NC[C@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.
What is the InChIKey of (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?
The InChIKey is ILZDAXHBESUQKD-BDQAORGHSA-N. The full InChI is InChI=1S/C22H19FN6O2.H2S/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;/h1-10,20,25-26,30-31H,11-12H2;1H2/t20-;/m0./s1.
What are the key properties of (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?
(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane has a molecular weight of 452.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane is sourced from PubChem (CID 158738449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).