[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine

C25H23FN6S — CID 69328002

IUPAC[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3cncnc32)CC1
InChIInChI=1S/C25H23FN6S/c26-22-18(9-5-16-6-10-20(30-23(16)22)21-2-1-11-33-21)24-19-13-28-14-29-25(19)32(31-24)17-7-3-15(12-27)4-8-17/h1-2,5-6,9-11,13-15,17H,3-4,7-8,12,27H2
InChIKeyJHFRPHUNWIYXQC-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.60
Rot. Bonds4

About [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine

[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine (PubChem CID 69328002) has the molecular formula C25H23FN6S and a molecular weight of 458.57 g/mol. Its IUPAC name is [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine
PubChem CID69328002
Molecular FormulaC25H23FN6S
Molecular Weight458.57 g/mol
Exact Mass458.17
IUPAC Name[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3cncnc32)CC1
InChIInChI=1S/C25H23FN6S/c26-22-18(9-5-16-6-10-20(30-23(16)22)21-2-1-11-33-21)24-19-13-28-14-29-25(19)32(31-24)17-7-3-15(12-27)4-8-17/h1-2,5-6,9-11,13-15,17H,3-4,7-8,12,27H2
InChIKeyJHFRPHUNWIYXQC-UHFFFAOYSA-N
XLogP5.60
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine?
The IUPAC name of [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine (CID 69328002) is [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine?
The canonical SMILES for [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine is NCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3cncnc32)CC1.
What is the InChIKey of [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine?
The InChIKey is JHFRPHUNWIYXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6S/c26-22-18(9-5-16-6-10-20(30-23(16)22)21-2-1-11-33-21)24-19-13-28-14-29-25(19)32(31-24)17-7-3-15(12-27)4-8-17/h1-2,5-6,9-11,13-15,17H,3-4,7-8,12,27H2.
What are the key properties of [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine?
[4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine has a molecular weight of 458.57 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanamine is sourced from PubChem (CID 69328002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).