N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
C77H73N25O4S — CID 158363007
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(OC(C)C)n4)c4ncnc(N)c34)cc2s1.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nc(OC(C)C)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)nc(N3CCCC3)c12
InChIInChI=1S/C28H26N8O2S.C26H24N8O2.C23H23N9/c1-14(2)38-27-22-15(3)6-5-7-17(22)10-19(33-27)12-36-26-23(25(29)30-13-31-26)24(35-36)18-8-9-20-21(11-18)39-28(34-20)32-16(4)37;1-13(2)35-25-20-14(3)5-4-6-15(20)9-17(31-25)11-34-24-21(23(27)29-12-30-24)22(33-34)16-7-8-19-18(10-16)32-26(28)36-19;1-14-5-4-6-15-9-17(29-23(18(14)15)31-7-2-3-8-31)12-32-22-19(21(24)25-13-26-22)20(30-32)16-10-27-28-11-16/h5-11,13-14H,12H2,1-4H3,(H2,29,30,31)(H,32,34,37);4-10,12-13H,11H2,1-3H3,(H2,28,32)(H2,27,29,30);4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyGTRRBHNQUPOARC-UHFFFAOYSA-N
MW1444.67 g/mol
LogP13.13
Rot. Bonds15
About N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158363007) has the molecular formula C77H73N25O4S and a molecular weight of 1444.67 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 158363007 |
| Molecular Formula | C77H73N25O4S |
| Molecular Weight | 1444.67 g/mol |
| Exact Mass | 1443.60 |
| IUPAC Name | N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine |
| SMILES | CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(OC(C)C)n4)c4ncnc(N)c34)cc2s1.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nc(OC(C)C)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)nc(N3CCCC3)c12 |
| InChI | InChI=1S/C28H26N8O2S.C26H24N8O2.C23H23N9/c1-14(2)38-27-22-15(3)6-5-7-17(22)10-19(33-27)12-36-26-23(25(29)30-13-31-26)24(35-36)18-8-9-20-21(11-18)39-28(34-20)32-16(4)37;1-13(2)35-25-20-14(3)5-4-6-15(20)9-17(31-25)11-34-24-21(23(27)29-12-30-24)22(33-34)16-7-8-19-18(10-16)32-26(28)36-19;1-14-5-4-6-15-9-17(29-23(18(14)15)31-7-2-3-8-31)12-32-22-19(21(24)25-13-26-22)20(30-32)16-10-27-28-11-16/h5-11,13-14H,12H2,1-4H3,(H2,29,30,31)(H,32,34,37);4-10,12-13H,11H2,1-3H3,(H2,28,32)(H2,27,29,30);4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,27,28)(H2,24,25,26) |
| InChIKey | GTRRBHNQUPOARC-UHFFFAOYSA-N |
| XLogP | 13.13 |
| TPSA | 391.95 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1444.67 |
| LogP ≤ 5 | 13.13 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158363007) is N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(OC(C)C)n4)c4ncnc(N)c34)cc2s1.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nc(OC(C)C)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)nc(N3CCCC3)c12.
What is the InChIKey of N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GTRRBHNQUPOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2S.C26H24N8O2.C23H23N9/c1-14(2)38-27-22-15(3)6-5-7-17(22)10-19(33-27)12-36-26-23(25(29)30-13-31-26)24(35-36)18-8-9-20-21(11-18)39-28(34-20)32-16(4)37;1-13(2)35-25-20-14(3)5-4-6-15(20)9-17(31-25)11-34-24-21(23(27)29-12-30-24)22(33-34)16-7-8-19-18(10-16)32-26(28)36-19;1-14-5-4-6-15-9-17(29-23(18(14)15)31-7-2-3-8-31)12-32-22-19(21(24)25-13-26-22)20(30-32)16-10-27-28-11-16/h5-11,13-14H,12H2,1-4H3,(H2,29,30,31)(H,32,34,37);4-10,12-13H,11H2,1-3H3,(H2,28,32)(H2,27,29,30);4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1444.67 g/mol, XLogP of 13.13, 15 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;5-[4-amino-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;1-[(8-methyl-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158363007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158363007 — identifiers, structure, computed properties (public domain)
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