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

C24H22N6OS — CID 58597130

IUPAC[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol
SMILESNc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1
InChIInChI=1S/C24H22N6OS/c25-22-19-20(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)
InChIKeyJHWITZCHAUVNMQ-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.88
Rot. Bonds4

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)methanol (PubChem CID 58597130) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol.

Molecular Properties

Compound Name[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol
PubChem CID58597130
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol
SMILESNc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1
InChIInChI=1S/C24H22N6OS/c25-22-19-20(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)
InChIKeyJHWITZCHAUVNMQ-UHFFFAOYSA-N
XLogP4.88
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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?
The IUPAC name of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol (CID 58597130) is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol.
What is the SMILES notation for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol?
The canonical SMILES for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol is 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?
The InChIKey is JHWITZCHAUVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c25-22-19-20(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).
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)methanol has a molecular weight of 442.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58597130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).