1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H16F2N8S — CID 59634682

IUPAC1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nc2ccc(F)cc2cc1-c1cncc(F)c1)n1nc(-c2cncs2)c2c(N)ncnc21
InChIInChI=1S/C24H16F2N8S/c1-12(34-24-20(23(27)30-10-31-24)22(33-34)19-9-29-11-35-19)21-17(14-5-16(26)8-28-7-14)6-13-4-15(25)2-3-18(13)32-21/h2-12H,1H3,(H2,27,30,31)
InChIKeyZGJRRAHIZOXSSO-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.03
Rot. Bonds4

About 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59634682) has the molecular formula C24H16F2N8S and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59634682
Molecular FormulaC24H16F2N8S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nc2ccc(F)cc2cc1-c1cncc(F)c1)n1nc(-c2cncs2)c2c(N)ncnc21
InChIInChI=1S/C24H16F2N8S/c1-12(34-24-20(23(27)30-10-31-24)22(33-34)19-9-29-11-35-19)21-17(14-5-16(26)8-28-7-14)6-13-4-15(25)2-3-18(13)32-21/h2-12H,1H3,(H2,27,30,31)
InChIKeyZGJRRAHIZOXSSO-UHFFFAOYSA-N
XLogP5.03
TPSA108.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59634682) is 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(c1nc2ccc(F)cc2cc1-c1cncc(F)c1)n1nc(-c2cncs2)c2c(N)ncnc21.
What is the InChIKey of 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZGJRRAHIZOXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N8S/c1-12(34-24-20(23(27)30-10-31-24)22(33-34)19-9-29-11-35-19)21-17(14-5-16(26)8-28-7-14)6-13-4-15(25)2-3-18(13)32-21/h2-12H,1H3,(H2,27,30,31).
What are the key properties of 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 486.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-fluoro-3-(5-fluoro-3-pyridinyl)quinolin-2-yl]ethyl]-3-(1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59634682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).