JHWITZCHAUVNMQ-UHFFFAOYSA-N

Name: JHWITZCHAUVNMQ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₄H₂₂N₆OS — CID 58597130

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 JHWITZCHAUVNMQ-UHFFFAOYSA-N

JHWITZCHAUVNMQ-UHFFFAOYSA-N (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	JHWITZCHAUVNMQ-UHFFFAOYSA-N
PubChem CID	58597130
Molecular Formula	C₂₄H₂₂N₆OS
Molecular Weight	442.55 g/mol
Exact Mass	442.16
IUPAC Name	[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-(1,3-benzothiazol-2-yl)methanol
SMILES	Nc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1
InChI	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)
InChIKey	JHWITZCHAUVNMQ-UHFFFAOYSA-N
XLogP	4.88
TPSA	102.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of JHWITZCHAUVNMQ-UHFFFAOYSA-N?

The IUPAC name of JHWITZCHAUVNMQ-UHFFFAOYSA-N (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 JHWITZCHAUVNMQ-UHFFFAOYSA-N?

The canonical SMILES for JHWITZCHAUVNMQ-UHFFFAOYSA-N is Nc1ncnc2c1c(-c1ccc(C(O)c3nc4ccccc4s3)cc1)nn2C1CCCC1.

What is the InChIKey of JHWITZCHAUVNMQ-UHFFFAOYSA-N?

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 JHWITZCHAUVNMQ-UHFFFAOYSA-N?

JHWITZCHAUVNMQ-UHFFFAOYSA-N 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 JHWITZCHAUVNMQ-UHFFFAOYSA-N is sourced from PubChem (CID 58597130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 58597130 — identifiers, structure, computed properties (public domain)

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