2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine

C44H42FN15S2 — CID 142808318

IUPAC2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine
SMILESCCN(CCc1ccccc1)c1nc(Nc2ncns2)c2cc(-c3nc4ccc(N(C)c5nc(Nc6ncc7ccc(F)cn67)cc(N6CCN(C)CC6)n5)cc4s3)ccc2n1
InChIInChI=1S/C44H42FN15S2/c1-4-58(17-16-28-8-6-5-7-9-28)43-50-34-14-10-29(22-33(34)39(54-43)55-44-47-27-48-62-44)40-49-35-15-13-31(23-36(35)61-40)57(3)42-52-37(24-38(53-42)59-20-18-56(2)19-21-59)51-41-46-25-32-12-11-30(45)26-60(32)41/h5-15,22-27H,4,16-21H2,1-3H3,(H,46,51,52,53)(H,47,48,50,54,55)
InChIKeyMEOZOYFJUXLDBG-UHFFFAOYSA-N
MW864.06 g/mol
LogP8.41
Rot. Bonds13

About 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine

2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine (PubChem CID 142808318) has the molecular formula C44H42FN15S2 and a molecular weight of 864.06 g/mol. Its IUPAC name is 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine
PubChem CID142808318
Molecular FormulaC44H42FN15S2
Molecular Weight864.06 g/mol
Exact Mass863.32
IUPAC Name2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine
SMILESCCN(CCc1ccccc1)c1nc(Nc2ncns2)c2cc(-c3nc4ccc(N(C)c5nc(Nc6ncc7ccc(F)cn67)cc(N6CCN(C)CC6)n5)cc4s3)ccc2n1
InChIInChI=1S/C44H42FN15S2/c1-4-58(17-16-28-8-6-5-7-9-28)43-50-34-14-10-29(22-33(34)39(54-43)55-44-47-27-48-62-44)40-49-35-15-13-31(23-36(35)61-40)57(3)42-52-37(24-38(53-42)59-20-18-56(2)19-21-59)51-41-46-25-32-12-11-30(45)26-60(32)41/h5-15,22-27H,4,16-21H2,1-3H3,(H,46,51,52,53)(H,47,48,50,54,55)
InChIKeyMEOZOYFJUXLDBG-UHFFFAOYSA-N
XLogP8.41
TPSA144.55 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.06
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine with MolForge

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Related Compounds

N-(1-morpholin-4-ylpropan-2-yl)-6-(8-pyridin-4-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
CID 134136236
N-(1-morpholin-4-ylpropan-2-yl)-6-(8-thiophen-2-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
CID 134140223
2-Methyl-6-(8-phenylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazole
CID 134149275
6-fluoro-N-(4-fluorophenyl)-2-(6-fluoroquinolin-3-yl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 52953301
6-fluoro-N-(4-fluorophenyl)-2-(6-methylquinolin-3-yl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 53230743
N-[6-(1-methylimidazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371836
N-[6-(3-methylimidazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371839
N-[6-(2,3-dimethylimidazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371840
2-N-(1,3-benzothiazol-6-yl)-4-N-(6-fluoroimidazo[1,5-a]pyridin-3-yl)-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 10311145
2-[4-[4-[(6,7-Difluoroquinolin-2-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-4,5-dimethyl-1,3-thiazole
CID 69938716
6-(1,3-Benzothiazol-6-yl)-5-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 137372656
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662597

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine (CID 142808318) is 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine is CCN(CCc1ccccc1)c1nc(Nc2ncns2)c2cc(-c3nc4ccc(N(C)c5nc(Nc6ncc7ccc(F)cn67)cc(N6CCN(C)CC6)n5)cc4s3)ccc2n1.
What is the InChIKey of 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine?
The InChIKey is MEOZOYFJUXLDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42FN15S2/c1-4-58(17-16-28-8-6-5-7-9-28)43-50-34-14-10-29(22-33(34)39(54-43)55-44-47-27-48-62-44)40-49-35-15-13-31(23-36(35)61-40)57(3)42-52-37(24-38(53-42)59-20-18-56(2)19-21-59)51-41-46-25-32-12-11-30(45)26-60(32)41/h5-15,22-27H,4,16-21H2,1-3H3,(H,46,51,52,53)(H,47,48,50,54,55).
What are the key properties of 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine?
2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine has a molecular weight of 864.06 g/mol, XLogP of 8.41, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 142808318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).