benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate

C26H28N6O2S — CID 170358386

IUPACbenzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCSc1nc(NCc2cccc3c2CCN3C(=O)OCc2ccccc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H28N6O2S/c1-17(2)21-15-28-32-23(21)29-25(35-3)30-24(32)27-14-19-10-7-11-22-20(19)12-13-31(22)26(33)34-16-18-8-5-4-6-9-18/h4-11,15,17H,12-14,16H2,1-3H3,(H,27,29,30)
InChIKeyPECYLESLEKDZKU-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.28
Rot. Bonds7

About benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate

benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 170358386) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID170358386
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Namebenzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCSc1nc(NCc2cccc3c2CCN3C(=O)OCc2ccccc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H28N6O2S/c1-17(2)21-15-28-32-23(21)29-25(35-3)30-24(32)27-14-19-10-7-11-22-20(19)12-13-31(22)26(33)34-16-18-8-5-4-6-9-18/h4-11,15,17H,12-14,16H2,1-3H3,(H,27,29,30)
InChIKeyPECYLESLEKDZKU-UHFFFAOYSA-N
XLogP5.28
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-oxopiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 170624508
N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-(cyclohexylmethyl)-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 160946745
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123647234
N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
CID 159763289
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 171798596
2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
CID 121248459
4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine
CID 167551372
2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123541841
2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
CID 161403658
2-(2-piperazin-1-ylethoxy)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730498
2-(azetidin-3-yloxy)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730101
8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]quinolin-2-amine
CID 146188009

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 170358386) is benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate is CSc1nc(NCc2cccc3c2CCN3C(=O)OCc2ccccc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is PECYLESLEKDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-17(2)21-15-28-32-23(21)29-25(35-3)30-24(32)27-14-19-10-7-11-22-20(19)12-13-31(22)26(33)34-16-18-8-5-4-6-9-18/h4-11,15,17H,12-14,16H2,1-3H3,(H,27,29,30).
What are the key properties of benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 488.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 170358386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).