6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C28H19FN8S — CID 58515086

IUPAC6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H19FN8S/c29-19-7-3-2-6-18(19)24-17(11-15-5-1-4-8-20(15)34-24)13-37-27-23(26(30)32-14-33-27)25(36-37)16-9-10-21-22(12-16)38-28(31)35-21/h1-12,14H,13H2,(H2,31,35)(H2,30,32,33)
InChIKeyQRXJHYIXPKYPMU-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.67
Rot. Bonds4

About 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515086) has the molecular formula C28H19FN8S and a molecular weight of 518.58 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID58515086
Molecular FormulaC28H19FN8S
Molecular Weight518.58 g/mol
Exact Mass518.14
IUPAC Name6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H19FN8S/c29-19-7-3-2-6-18(19)24-17(11-15-5-1-4-8-20(15)34-24)13-37-27-23(26(30)32-14-33-27)25(36-37)16-9-10-21-22(12-16)38-28(31)35-21/h1-12,14H,13H2,(H2,31,35)(H2,30,32,33)
InChIKeyQRXJHYIXPKYPMU-UHFFFAOYSA-N
XLogP5.67
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515086) is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)cc2s1.
What is the InChIKey of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is QRXJHYIXPKYPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN8S/c29-19-7-3-2-6-18(19)24-17(11-15-5-1-4-8-20(15)34-24)13-37-27-23(26(30)32-14-33-27)25(36-37)16-9-10-21-22(12-16)38-28(31)35-21/h1-12,14H,13H2,(H2,31,35)(H2,30,32,33).
What are the key properties of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 518.58 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).