methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate

C36H37N9O3S — CID 172558565

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3nn(C)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C36H37N9O3S/c1-20-25(16-38-45(20)19-36-13-21-10-22(14-36)12-23(11-21)15-36)24-8-9-44-29(17-37-32(44)30(24)34(47)48-3)40-31-26(18-43(2)42-31)33(46)41-35-39-27-6-4-5-7-28(27)49-35/h4-9,16-18,21-23H,10-15,19H2,1-3H3,(H,40,42)(H,39,41,46)
InChIKeyBXZGCZVHWMCEPY-UHFFFAOYSA-N
MW675.82 g/mol
LogP6.85
Rot. Bonds8

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558565) has the molecular formula C36H37N9O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558565
Molecular FormulaC36H37N9O3S
Molecular Weight675.82 g/mol
Exact Mass675.27
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3nn(C)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C36H37N9O3S/c1-20-25(16-38-45(20)19-36-13-21-10-22(14-36)12-23(11-21)15-36)24-8-9-44-29(17-37-32(44)30(24)34(47)48-3)40-31-26(18-43(2)42-31)33(46)41-35-39-27-6-4-5-7-28(27)49-35/h4-9,16-18,21-23H,10-15,19H2,1-3H3,(H,40,42)(H,39,41,46)
InChIKeyBXZGCZVHWMCEPY-UHFFFAOYSA-N
XLogP6.85
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558565) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3nn(C)cc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is BXZGCZVHWMCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N9O3S/c1-20-25(16-38-45(20)19-36-13-21-10-22(14-36)12-23(11-21)15-36)24-8-9-44-29(17-37-32(44)30(24)34(47)48-3)40-31-26(18-43(2)42-31)33(46)41-35-39-27-6-4-5-7-28(27)49-35/h4-9,16-18,21-23H,10-15,19H2,1-3H3,(H,40,42)(H,39,41,46).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 675.82 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-1-methylpyrazol-3-yl]amino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).