2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid

C53H57BN12O2S — CID 158273406

IUPAC2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid
SMILESCC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3cccnc3)nc12.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2ncc(C(C)C)c2n1.OB(O)c1cccnc1
InChIInChI=1S/C26H26N6.C22H25N5S.C5H6BNO2/c1-16(2)23-15-28-32-25(23)30-24(19-7-5-11-27-14-19)31-26(32)29-20-10-9-18-12-17-6-3-4-8-21(17)22(18)13-20;1-13(2)19-12-23-27-20(19)25-22(28-3)26-21(27)24-16-9-8-15-10-14-6-4-5-7-17(14)18(15)11-16;8-6(9)5-2-1-3-7-4-5/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t20-;16-;/m11./s1
InChIKeyGJHYVKDKWBQQOS-QMCPHDCYSA-N
MW937.00 g/mol
LogP8.99
Rot. Bonds9

About 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid

2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid (PubChem CID 158273406) has the molecular formula C53H57BN12O2S and a molecular weight of 937.00 g/mol. Its IUPAC name is 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid
PubChem CID158273406
Molecular FormulaC53H57BN12O2S
Molecular Weight937.00 g/mol
Exact Mass936.45
IUPAC Name2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid
SMILESCC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3cccnc3)nc12.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2ncc(C(C)C)c2n1.OB(O)c1cccnc1
InChIInChI=1S/C26H26N6.C22H25N5S.C5H6BNO2/c1-16(2)23-15-28-32-25(23)30-24(19-7-5-11-27-14-19)31-26(32)29-20-10-9-18-12-17-6-3-4-8-21(17)22(18)13-20;1-13(2)19-12-23-27-20(19)25-22(28-3)26-21(27)24-16-9-8-15-10-14-6-4-5-7-17(14)18(15)11-16;8-6(9)5-2-1-3-7-4-5/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t20-;16-;/m11./s1
InChIKeyGJHYVKDKWBQQOS-QMCPHDCYSA-N
XLogP8.99
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.00
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224368
(6R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-6,7,8,9-tetrahydro-5H-indeno[2,1-c]pyridin-6-amine
CID 164959332
N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-6,7,8,9-tetrahydro-5H-indeno[2,1-c]pyridin-6-amine
CID 164959333
(6S)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-6,7,8,9-tetrahydro-5H-indeno[2,1-c]pyridin-6-amine
CID 164959334
7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 25125708
8-(2-methylpyrimidin-5-yl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53354213
Methyl-[3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]borinic acid
CID 57758525
Methyl-[3-[3-(1-methylpyrazol-4-yl)-7-[[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]borinic acid
CID 57758544
Methyl-[3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]borinic acid
CID 57758563
7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 59534309
N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine
CID 69226350

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid?
The IUPAC name of 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid (CID 158273406) is 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid?
The canonical SMILES for 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid is CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3cccnc3)nc12.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2ncc(C(C)C)c2n1.OB(O)c1cccnc1.
What is the InChIKey of 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid?
The InChIKey is GJHYVKDKWBQQOS-QMCPHDCYSA-N. The full InChI is InChI=1S/C26H26N6.C22H25N5S.C5H6BNO2/c1-16(2)23-15-28-32-25(23)30-24(19-7-5-11-27-14-19)31-26(32)29-20-10-9-18-12-17-6-3-4-8-21(17)22(18)13-20;1-13(2)19-12-23-27-20(19)25-22(28-3)26-21(27)24-16-9-8-15-10-14-6-4-5-7-17(14)18(15)11-16;8-6(9)5-2-1-3-7-4-5/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t20-;16-;/m11./s1.
What are the key properties of 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid?
2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid has a molecular weight of 937.00 g/mol, XLogP of 8.99, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-2-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridin-3-ylboronic acid is sourced from PubChem (CID 158273406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).