benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate

C46H53N11O5S2 — CID 167520166

IUPACbenzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCN(C)CC(=O)OCc3ccccc3)n2)nnc1Nc1nc2cccnc2s1
InChIInChI=1S/C46H53N11O5S2/c1-29-18-39(52-53-42(29)51-45-49-37-12-8-15-47-44(37)63-45)56(4)38-14-13-35(36-25-48-57(30(36)2)28-46-22-32-19-33(23-46)21-34(20-32)24-46)41(50-38)43(59)54-64(60,61)17-9-16-55(3)26-40(58)62-27-31-10-6-5-7-11-31/h5-8,10-15,18,25,32-34H,9,16-17,19-24,26-28H2,1-4H3,(H,54,59)(H,49,51,53)
InChIKeyDQJJKLAXWYUHLE-UHFFFAOYSA-N
MW904.14 g/mol
LogP7.21
Rot. Bonds17

About benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate

benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate (PubChem CID 167520166) has the molecular formula C46H53N11O5S2 and a molecular weight of 904.14 g/mol. Its IUPAC name is benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate
PubChem CID167520166
Molecular FormulaC46H53N11O5S2
Molecular Weight904.14 g/mol
Exact Mass903.37
IUPAC Namebenzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCN(C)CC(=O)OCc3ccccc3)n2)nnc1Nc1nc2cccnc2s1
InChIInChI=1S/C46H53N11O5S2/c1-29-18-39(52-53-42(29)51-45-49-37-12-8-15-47-44(37)63-45)56(4)38-14-13-35(36-25-48-57(30(36)2)28-46-22-32-19-33(23-46)21-34(20-32)24-46)41(50-38)43(59)54-64(60,61)17-9-16-55(3)26-40(58)62-27-31-10-6-5-7-11-31/h5-8,10-15,18,25,32-34H,9,16-17,19-24,26-28H2,1-4H3,(H,54,59)(H,49,51,53)
InChIKeyDQJJKLAXWYUHLE-UHFFFAOYSA-N
XLogP7.21
TPSA190.32 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.14
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate?
The IUPAC name of benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate (CID 167520166) is benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate.
What is the SMILES notation for benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate?
The canonical SMILES for benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCN(C)CC(=O)OCc3ccccc3)n2)nnc1Nc1nc2cccnc2s1.
What is the InChIKey of benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate?
The InChIKey is DQJJKLAXWYUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N11O5S2/c1-29-18-39(52-53-42(29)51-45-49-37-12-8-15-47-44(37)63-45)56(4)38-14-13-35(36-25-48-57(30(36)2)28-46-22-32-19-33(23-46)21-34(20-32)24-46)41(50-38)43(59)54-64(60,61)17-9-16-55(3)26-40(58)62-27-31-10-6-5-7-11-31/h5-8,10-15,18,25,32-34H,9,16-17,19-24,26-28H2,1-4H3,(H,54,59)(H,49,51,53).
What are the key properties of benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate?
benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate has a molecular weight of 904.14 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate is sourced from PubChem (CID 167520166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).