6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

C108H98N38O4S3 — CID 157422584

About 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (PubChem CID 157422584) has the molecular formula C108H98N38O4S3 and a molecular weight of 2088.43 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
• PubChem CID: 157422584
• Molecular Formula: C108H98N38O4S3
• Molecular Weight: 2088.43 g/mol
• Exact Mass: 2086.78
• IUPAC Name: 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1.Nc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2n1
• InChI: InChI=1S/C28H25N9O2S.C27H24N10O.C27H26N10S.C26H23N9OS/c1-16(38)32-28-34-21-7-6-18(13-22(21)40-28)24-23-25(29)30-15-31-27(23)37(35-24)14-19-12-17-4-2-3-5-20(17)33-26(19)36-8-10-39-11-9-36;28-24-22-23(17-5-6-21-18(12-17)13-30-27(29)34-21)35-37(26(22)32-15-31-24)14-19-11-16-3-1-2-4-20(16)33-25(19)36-7-9-38-10-8-36;1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20;27-23-21-22(16-5-6-19-20(12-16)37-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,30,31)(H,32,34,38);1-6,11-13,15H,7-10,14H2,(H2,28,31,32)(H2,29,30,34);2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31);1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30)
• InChIKey: BPOTWNLFZPOFHH-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 545.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.43
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?

The IUPAC name of 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (CID 157422584) is 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.

What is the SMILES notation for 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?

The canonical SMILES for 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)cc2s1.Nc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2n1.

What is the InChIKey of 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?

The InChIKey is BPOTWNLFZPOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2S.C27H24N10O.C27H26N10S.C26H23N9OS/c1-16(38)32-28-34-21-7-6-18(13-22(21)40-28)24-23-25(29)30-15-31-27(23)37(35-24)14-19-12-17-4-2-3-5-20(17)33-26(19)36-8-10-39-11-9-36;28-24-22-23(17-5-6-21-18(12-17)13-30-27(29)34-21)35-37(26(22)32-15-31-24)14-19-11-16-3-1-2-4-20(16)33-25(19)36-7-9-38-10-8-36;1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20;27-23-21-22(16-5-6-19-20(12-16)37-26(28)32-19)33-35(25(21)30-14-29-23)13-17-11-15-3-1-2-4-18(15)31-24(17)34-7-9-36-10-8-34/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,30,31)(H,32,34,38);1-6,11-13,15H,7-10,14H2,(H2,28,31,32)(H2,29,30,34);2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31);1-6,11-12,14H,7-10,13H2,(H2,28,32)(H2,27,29,30).

What are the key properties of 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?

6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine has a molecular weight of 2088.43 g/mol, XLogP of 14.43, 17 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 157422584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).