7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide

C43H48N10O2S — CID 172558601

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide
SMILESCNC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C43H48N10O2S/c1-26-33(23-46-53(26)25-43-20-27-16-28(21-43)18-29(17-27)22-43)31-10-11-52-37(24-45-39(52)38(31)41(55)44-2)47-34-9-8-30(51-14-12-50(3)13-15-51)19-32(34)40(54)49-42-48-35-6-4-5-7-36(35)56-42/h4-11,19,23-24,27-29,47H,12-18,20-22,25H2,1-3H3,(H,44,55)(H,48,49,54)
InChIKeyCLTXBEGPOSRLMJ-UHFFFAOYSA-N
MW768.99 g/mol
LogP7.44
Rot. Bonds9

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 172558601) has the molecular formula C43H48N10O2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide
PubChem CID172558601
Molecular FormulaC43H48N10O2S
Molecular Weight768.99 g/mol
Exact Mass768.37
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide
SMILESCNC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C43H48N10O2S/c1-26-33(23-46-53(26)25-43-20-27-16-28(21-43)18-29(17-27)22-43)31-10-11-52-37(24-45-39(52)38(31)41(55)44-2)47-34-9-8-30(51-14-12-50(3)13-15-51)19-32(34)40(54)49-42-48-35-6-4-5-7-36(35)56-42/h4-11,19,23-24,27-29,47H,12-18,20-22,25H2,1-3H3,(H,44,55)(H,48,49,54)
InChIKeyCLTXBEGPOSRLMJ-UHFFFAOYSA-N
XLogP7.44
TPSA124.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide with MolForge

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Related Compounds

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
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558431
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
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 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
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
5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592576
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
1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid
CID 176618427
methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate
CID 170320919
2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid
CID 175940980

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide (CID 172558601) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide is CNC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is CLTXBEGPOSRLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N10O2S/c1-26-33(23-46-53(26)25-43-20-27-16-28(21-43)18-29(17-27)22-43)31-10-11-52-37(24-45-39(52)38(31)41(55)44-2)47-34-9-8-30(51-14-12-50(3)13-15-51)19-32(34)40(54)49-42-48-35-6-4-5-7-36(35)56-42/h4-11,19,23-24,27-29,47H,12-18,20-22,25H2,1-3H3,(H,44,55)(H,48,49,54).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide?
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 768.99 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-methylpiperazin-1-yl)anilino]-N-methylimidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 172558601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).