6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C84H76N30O2S2 — CID 158333020

IUPAC6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2[nH]1.Cc1cn(-c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cn1
InChIInChI=1S/C29H29N11O.C29H27N9OS.C26H20N10S/c1-17(41)33-29-35-22-8-7-19(14-23(22)36-29)25-24-26(30)31-16-32-28(24)40(37-25)15-20-13-18-5-3-4-6-21(18)34-27(20)39-11-9-38(2)10-12-39;1-16-6-5-11-37(16)27-20(12-18-7-3-4-8-21(18)34-27)14-38-28-24(26(30)31-15-32-28)25(36-38)19-9-10-22-23(13-19)40-29(35-22)33-17(2)39;1-14-10-35(13-31-14)24-17(8-15-4-2-3-5-18(15)32-24)11-36-25-21(23(27)29-12-30-25)22(34-36)16-6-7-19-20(9-16)37-26(28)33-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,35,36,41);3-4,7-10,12-13,15-16H,5-6,11,14H2,1-2H3,(H2,30,31,32)(H,33,35,39);2-10,12-13H,11H2,1H3,(H2,28,33)(H2,27,29,30)
InChIKeyGQFUXNMZAYNQQU-UHFFFAOYSA-N
MW1601.87 g/mol
LogP12.85
Rot. Bonds14

About 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 158333020) has the molecular formula C84H76N30O2S2 and a molecular weight of 1601.87 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID158333020
Molecular FormulaC84H76N30O2S2
Molecular Weight1601.87 g/mol
Exact Mass1600.62
IUPAC Name6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2[nH]1.Cc1cn(-c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cn1
InChIInChI=1S/C29H29N11O.C29H27N9OS.C26H20N10S/c1-17(41)33-29-35-22-8-7-19(14-23(22)36-29)25-24-26(30)31-16-32-28(24)40(37-25)15-20-13-18-5-3-4-6-21(18)34-27(20)39-11-9-38(2)10-12-39;1-16-6-5-11-37(16)27-20(12-18-7-3-4-8-21(18)34-27)14-38-28-24(26(30)31-15-32-28)25(36-38)19-9-10-22-23(13-19)40-29(35-22)33-17(2)39;1-14-10-35(13-31-14)24-17(8-15-4-2-3-5-18(15)32-24)11-36-25-21(23(27)29-12-30-25)22(34-36)16-6-7-19-20(9-16)37-26(28)33-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,35,36,41);3-4,7-10,12-13,15-16H,5-6,11,14H2,1-2H3,(H2,30,31,32)(H,33,35,39);2-10,12-13H,11H2,1H3,(H2,28,33)(H2,27,29,30)
InChIKeyGQFUXNMZAYNQQU-UHFFFAOYSA-N
XLogP12.85
TPSA413.75 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.87
LogP ≤ 512.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Analyze 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(4-Amino-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44475986
N-[6-[4-amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 72199471
N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58514971
N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515011
N-[6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515089
N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515099
N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515106
N-[6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515114
N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515137
N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide
CID 123599546
N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137156256
3-(1H-benzimidazol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;N-[[5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine;3-(1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 157087490

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 158333020) is 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2[nH]1.Cc1cn(-c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cn1.
What is the InChIKey of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is GQFUXNMZAYNQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N11O.C29H27N9OS.C26H20N10S/c1-17(41)33-29-35-22-8-7-19(14-23(22)36-29)25-24-26(30)31-16-32-28(24)40(37-25)15-20-13-18-5-3-4-6-21(18)34-27(20)39-11-9-38(2)10-12-39;1-16-6-5-11-37(16)27-20(12-18-7-3-4-8-21(18)34-27)14-38-28-24(26(30)31-15-32-28)25(36-38)19-9-10-22-23(13-19)40-29(35-22)33-17(2)39;1-14-10-35(13-31-14)24-17(8-15-4-2-3-5-18(15)32-24)11-36-25-21(23(27)29-12-30-25)22(34-36)16-6-7-19-20(9-16)37-26(28)33-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,35,36,41);3-4,7-10,12-13,15-16H,5-6,11,14H2,1-2H3,(H2,30,31,32)(H,33,35,39);2-10,12-13H,11H2,1H3,(H2,28,33)(H2,27,29,30).
What are the key properties of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?
6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 1601.87 g/mol, XLogP of 12.85, 14 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(2-methylpyrrolidin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 158333020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).