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

C35H38N8O2S — CID 176618431

IUPACmethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(-c3cc(C)c(NC4NC5=C(C=CCC5)S4)nn3)cnc12
InChIInChI=1S/C35H38N8O2S/c1-20-9-27(40-41-31(20)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45-2)25(7-8-43(28)32)24-16-37-42(18-24)19-35-13-21-10-22(14-35)12-23(11-21)15-35/h4,6-9,16-18,21-23,34,38H,3,5,10-15,19H2,1-2H3,(H,39,41)
InChIKeyWWWWHATWGYEZFR-UHFFFAOYSA-N
MW634.81 g/mol
LogP6.56
Rot. Bonds7

About 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

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 (PubChem CID 176618431) has the molecular formula C35H38N8O2S and a molecular weight of 634.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID176618431
Molecular FormulaC35H38N8O2S
Molecular Weight634.81 g/mol
Exact Mass634.28
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(-c3cc(C)c(NC4NC5=C(C=CCC5)S4)nn3)cnc12
InChIInChI=1S/C35H38N8O2S/c1-20-9-27(40-41-31(20)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45-2)25(7-8-43(28)32)24-16-37-42(18-24)19-35-13-21-10-22(14-35)12-23(11-21)15-35/h4,6-9,16-18,21-23,34,38H,3,5,10-15,19H2,1-2H3,(H,39,41)
InChIKeyWWWWHATWGYEZFR-UHFFFAOYSA-N
XLogP6.56
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(-c3cc(C)c(NC4NC5=C(C=CCC5)S4)nn3)cnc12.
What is the InChIKey of 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?
The InChIKey is WWWWHATWGYEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2S/c1-20-9-27(40-41-31(20)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45-2)25(7-8-43(28)32)24-16-37-42(18-24)19-35-13-21-10-22(14-35)12-23(11-21)15-35/h4,6-9,16-18,21-23,34,38H,3,5,10-15,19H2,1-2H3,(H,39,41).
What are the key properties of 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?
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 has a molecular weight of 634.81 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176618431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).