8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide

C41H31N7OS — CID 90727449

IUPAC8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide
SMILESCc1cc(-c2ccc(-c3ccccc3C)c3nc(C(=O)Nc4cnccn4)ccc23)ccc1-c1cccc2ccc(CNc3nccs3)nc12
InChIInChI=1S/C41H31N7OS/c1-25-6-3-4-8-30(25)34-15-14-32(35-16-17-36(47-39(34)35)40(49)48-37-24-42-18-19-43-37)28-11-13-31(26(2)22-28)33-9-5-7-27-10-12-29(46-38(27)33)23-45-41-44-20-21-50-41/h3-22,24H,23H2,1-2H3,(H,44,45)(H,43,48,49)
InChIKeyGVEPSVVLUZETIO-UHFFFAOYSA-N
MW669.81 g/mol
LogP9.51
Rot. Bonds8

About 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide

8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide (PubChem CID 90727449) has the molecular formula C41H31N7OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide
PubChem CID90727449
Molecular FormulaC41H31N7OS
Molecular Weight669.81 g/mol
Exact Mass669.23
IUPAC Name8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide
SMILESCc1cc(-c2ccc(-c3ccccc3C)c3nc(C(=O)Nc4cnccn4)ccc23)ccc1-c1cccc2ccc(CNc3nccs3)nc12
InChIInChI=1S/C41H31N7OS/c1-25-6-3-4-8-30(25)34-15-14-32(35-16-17-36(47-39(34)35)40(49)48-37-24-42-18-19-43-37)28-11-13-31(26(2)22-28)33-9-5-7-27-10-12-29(46-38(27)33)23-45-41-44-20-21-50-41/h3-22,24H,23H2,1-2H3,(H,44,45)(H,43,48,49)
InChIKeyGVEPSVVLUZETIO-UHFFFAOYSA-N
XLogP9.51
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 49839934
N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 132056674
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132057391
2-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057420
2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 1261317
2-(pyridin-4-yl)-N-(thiazol-2-yl)quinoline-4-carboxamide
CID 2321116
N-[2-(dimethylamino)ethyl]-N-[[1-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]naphthalene-2-carboxamide
CID 145984930
6-(2-amino-5-(thiazolo[4,5-c]pyridin-7-yl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 122588242
6-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]pyridine-3-carboxamide
CID 132056751
2-(2,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2494721
N-[3-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 56593450

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide?
The IUPAC name of 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide (CID 90727449) is 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide.
What is the SMILES notation for 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide?
The canonical SMILES for 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide is Cc1cc(-c2ccc(-c3ccccc3C)c3nc(C(=O)Nc4cnccn4)ccc23)ccc1-c1cccc2ccc(CNc3nccs3)nc12.
What is the InChIKey of 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide?
The InChIKey is GVEPSVVLUZETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N7OS/c1-25-6-3-4-8-30(25)34-15-14-32(35-16-17-36(47-39(34)35)40(49)48-37-24-42-18-19-43-37)28-11-13-31(26(2)22-28)33-9-5-7-27-10-12-29(46-38(27)33)23-45-41-44-20-21-50-41/h3-22,24H,23H2,1-2H3,(H,44,45)(H,43,48,49).
What are the key properties of 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide?
8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide has a molecular weight of 669.81 g/mol, XLogP of 9.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylphenyl)-5-[3-methyl-4-[2-[(1,3-thiazol-2-ylamino)methyl]quinolin-8-yl]phenyl]-N-pyrazin-2-ylquinoline-2-carboxamide is sourced from PubChem (CID 90727449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).