3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol

C43H38ClF2N13O4 — CID 157309091

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol
SMILESNCCc1c[nH]c2ccc(O)cc12.OCc1cnn2c(Cl)nc(-c3cncc(F)c3)nc12.OCc1cnn2c(NCCc3c[nH]c4ccc(O)cc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C22H19FN6O2.C11H7ClFN5O.C10H12N2O/c23-16-5-14(8-24-11-16)20-7-21(29-22(28-20)15(12-30)10-27-29)25-4-3-13-9-26-19-2-1-17(31)6-18(13)19;12-11-17-9(6-1-8(13)4-14-2-6)16-10-7(5-19)3-15-18(10)11;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-11,25-26,30-31H,3-4,12H2;1-4,19H,5H2;1-2,5-6,12-13H,3-4,11H2
InChIKeyBCVFMVGRUWZWFX-UHFFFAOYSA-N
MW874.31 g/mol
LogP6.11
Rot. Bonds10

About 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol

3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol (PubChem CID 157309091) has the molecular formula C43H38ClF2N13O4 and a molecular weight of 874.31 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol
PubChem CID157309091
Molecular FormulaC43H38ClF2N13O4
Molecular Weight874.31 g/mol
Exact Mass873.28
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol
SMILESNCCc1c[nH]c2ccc(O)cc12.OCc1cnn2c(Cl)nc(-c3cncc(F)c3)nc12.OCc1cnn2c(NCCc3c[nH]c4ccc(O)cc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C22H19FN6O2.C11H7ClFN5O.C10H12N2O/c23-16-5-14(8-24-11-16)20-7-21(29-22(28-20)15(12-30)10-27-29)25-4-3-13-9-26-19-2-1-17(31)6-18(13)19;12-11-17-9(6-1-8(13)4-14-2-6)16-10-7(5-19)3-15-18(10)11;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-11,25-26,30-31H,3-4,12H2;1-4,19H,5H2;1-2,5-6,12-13H,3-4,11H2
InChIKeyBCVFMVGRUWZWFX-UHFFFAOYSA-N
XLogP6.11
TPSA249.60 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.31
LogP ≤ 56.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Related Compounds

3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
US10172858, Table 2.42
CID 136088604
US10172858, Table 2.38
CID 136088612
5-[7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 59177954
5-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 74957162
3-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 75223816
3-[4-amino-1-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345084
3-[4-Amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573395
3-[4-Amino-1-[1-[3-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573430
3-[4-Amino-1-[1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573442
3-[4-amino-1-[(1S)-1-[3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118581202

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol (CID 157309091) is 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol is NCCc1c[nH]c2ccc(O)cc12.OCc1cnn2c(Cl)nc(-c3cncc(F)c3)nc12.OCc1cnn2c(NCCc3c[nH]c4ccc(O)cc34)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol?
The InChIKey is BCVFMVGRUWZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2.C11H7ClFN5O.C10H12N2O/c23-16-5-14(8-24-11-16)20-7-21(29-22(28-20)15(12-30)10-27-29)25-4-3-13-9-26-19-2-1-17(31)6-18(13)19;12-11-17-9(6-1-8(13)4-14-2-6)16-10-7(5-19)3-15-18(10)11;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-11,25-26,30-31H,3-4,12H2;1-4,19H,5H2;1-2,5-6,12-13H,3-4,11H2.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol?
3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol has a molecular weight of 874.31 g/mol, XLogP of 6.11, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;[4-chloro-2-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanol;3-[2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1H-indol-5-ol is sourced from PubChem (CID 157309091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).