[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone

C48H42N12O2S2 — CID 159244192

About [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone

[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone (PubChem CID 159244192) has the molecular formula C48H42N12O2S2 and a molecular weight of 883.08 g/mol. Its IUPAC name is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone
• PubChem CID: 159244192
• Molecular Formula: C48H42N12O2S2
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.30
• IUPAC Name: [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone
• SMILES: Nc1ncnc2c1c(-c1ccc(C(=O)c3nc4ccccc4s3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1
• InChI: InChI=1S/C24H22N6OS.C24H20N6OS/c2*25-22-19-20(29-30(16-5-1-2-6-16)23(19)27-13-26-22)14-9-11-15(12-10-14)21(31)24-28-17-7-3-4-8-18(17)32-24/h3-4,7-13,16,21,31H,1-2,5-6H2,(H2,25,26,27);3-4,7-13,16H,1-2,5-6H2,(H2,25,26,27)
• InChIKey: KULWUXTXNSAOOZ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 202.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone?

The IUPAC name of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone (CID 159244192) is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone.

What is the SMILES notation for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone?

The canonical SMILES for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone is Nc1ncnc2c1c(-c1ccc(C(=O)c3nc4ccccc4s3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1.

What is the InChIKey of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone?

The InChIKey is KULWUXTXNSAOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS.C24H20N6OS/c2*25-22-19-20(29-30(16-5-1-2-6-16)23(19)27-13-26-22)14-9-11-15(12-10-14)21(31)24-28-17-7-3-4-8-18(17)32-24/h3-4,7-13,16,21,31H,1-2,5-6H2,(H2,25,26,27);3-4,7-13,16H,1-2,5-6H2,(H2,25,26,27).

What are the key properties of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone?

[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone has a molecular weight of 883.08 g/mol, XLogP of 9.91, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol;[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 159244192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).