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;2-phenyl-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;pyridin-3-ylboronic acid

C54H58BN11O2S — CID 158473160

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;2-phenyl-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;pyridin-3-ylboronic acid
SMILESCC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3ccccc3)nc12.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2ncc(C(C)C)c2n1.OB(O)c1cccnc1
InChIInChI=1S/C27H27N5.C22H25N5S.C5H6BNO2/c1-17(2)24-16-28-32-26(24)30-25(18-8-4-3-5-9-18)31-27(32)29-21-13-12-20-14-19-10-6-7-11-22(19)23(20)15-21;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/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t21-;16-;/m11./s1
InChIKeyHGPFEQXVXKHBNL-JFFMWSHCSA-N
MW936.01 g/mol
LogP9.59
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;2-phenyl-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;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;2-phenyl-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;pyridin-3-ylboronic acid (PubChem CID 158473160) has the molecular formula C54H58BN11O2S and a molecular weight of 936.01 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;2-phenyl-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;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;2-phenyl-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;pyridin-3-ylboronic acid
PubChem CID158473160
Molecular FormulaC54H58BN11O2S
Molecular Weight936.01 g/mol
Exact Mass935.46
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;2-phenyl-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;pyridin-3-ylboronic acid
SMILESCC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3ccccc3)nc12.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2ncc(C(C)C)c2n1.OB(O)c1cccnc1
InChIInChI=1S/C27H27N5.C22H25N5S.C5H6BNO2/c1-17(2)24-16-28-32-26(24)30-25(18-8-4-3-5-9-18)31-27(32)29-21-13-12-20-14-19-10-6-7-11-22(19)23(20)15-21;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/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t21-;16-;/m11./s1
InChIKeyHGPFEQXVXKHBNL-JFFMWSHCSA-N
XLogP9.59
TPSA163.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.01
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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;2-phenyl-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;pyridin-3-ylboronic acid with MolForge

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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
N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 56661886
(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
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine
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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

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;2-phenyl-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;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;2-phenyl-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;pyridin-3-ylboronic acid (CID 158473160) 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;2-phenyl-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;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;2-phenyl-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;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;2-phenyl-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;pyridin-3-ylboronic acid is CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(-c3ccccc3)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;2-phenyl-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;pyridin-3-ylboronic acid?
The InChIKey is HGPFEQXVXKHBNL-JFFMWSHCSA-N. The full InChI is InChI=1S/C27H27N5.C22H25N5S.C5H6BNO2/c1-17(2)24-16-28-32-26(24)30-25(18-8-4-3-5-9-18)31-27(32)29-21-13-12-20-14-19-10-6-7-11-22(19)23(20)15-21;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/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,30,31);4-7,12-13,16H,8-11H2,1-3H3,(H,24,25,26);1-4,8-9H/t21-;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;2-phenyl-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;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;2-phenyl-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;pyridin-3-ylboronic acid has a molecular weight of 936.01 g/mol, XLogP of 9.59, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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;2-phenyl-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;pyridin-3-ylboronic acid is sourced from PubChem (CID 158473160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).