methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate

C36H40N8O2S — CID 172558436

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cc(C)c(Nc4nc5c(s4)CCCC5)nn3)cnc12
InChIInChI=1S/C36H40N8O2S/c1-20-10-28(41-42-32(20)40-35-39-27-6-4-5-7-30(27)47-35)29-18-37-33-31(34(45)46-3)25(8-9-43(29)33)26-17-38-44(21(26)2)19-36-14-22-11-23(15-36)13-24(12-22)16-36/h8-10,17-18,22-24H,4-7,11-16,19H2,1-3H3,(H,39,40,42)
InChIKeyGOFVSEHTHLZQCY-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.35
Rot. Bonds7

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558436) has the molecular formula C36H40N8O2S and a molecular weight of 648.84 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558436
Molecular FormulaC36H40N8O2S
Molecular Weight648.84 g/mol
Exact Mass648.30
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cc(C)c(Nc4nc5c(s4)CCCC5)nn3)cnc12
InChIInChI=1S/C36H40N8O2S/c1-20-10-28(41-42-32(20)40-35-39-27-6-4-5-7-30(27)47-35)29-18-37-33-31(34(45)46-3)25(8-9-43(29)33)26-17-38-44(21(26)2)19-36-14-22-11-23(15-36)13-24(12-22)16-36/h8-10,17-18,22-24H,4-7,11-16,19H2,1-3H3,(H,39,40,42)
InChIKeyGOFVSEHTHLZQCY-UHFFFAOYSA-N
XLogP7.35
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558414
3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618392
3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618397
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[3-(1,3-benzothiazol-2-ylcarbamoyl)-2-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558660
ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate
CID 176885167
3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618394
methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-[5-methyl-6-(2,3,4,5-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
CID 176618431
methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate
CID 170170507
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
CID 167520537
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558632
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558589
methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 172558617

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558436) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3cc(C)c(Nc4nc5c(s4)CCCC5)nn3)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is GOFVSEHTHLZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2S/c1-20-10-28(41-42-32(20)40-35-39-27-6-4-5-7-30(27)47-35)29-18-37-33-31(34(45)46-3)25(8-9-43(29)33)26-17-38-44(21(26)2)19-36-14-22-11-23(15-36)13-24(12-22)16-36/h8-10,17-18,22-24H,4-7,11-16,19H2,1-3H3,(H,39,40,42).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 648.84 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).