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

C25H24FN7S — CID 66676317

IUPAC1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H24FN7S/c26-21-17(9-5-15-6-10-18(31-22(15)21)19-2-1-11-34-19)23-20-24(28)29-13-30-25(20)33(32-23)16-7-3-14(12-27)4-8-16/h1-2,5-6,9-11,13-14,16H,3-4,7-8,12,27H2,(H2,28,29,30)
InChIKeyNGENWPYURKAWLT-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.18
Rot. Bonds4

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

1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66676317) has the molecular formula C25H24FN7S and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66676317
Molecular FormulaC25H24FN7S
Molecular Weight473.58 g/mol
Exact Mass473.18
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H24FN7S/c26-21-17(9-5-15-6-10-18(31-22(15)21)19-2-1-11-34-19)23-20-24(28)29-13-30-25(20)33(32-23)16-7-3-14(12-27)4-8-16/h1-2,5-6,9-11,13-14,16H,3-4,7-8,12,27H2,(H2,28,29,30)
InChIKeyNGENWPYURKAWLT-UHFFFAOYSA-N
XLogP5.18
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 66676317) is 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is NCC1CCC(n2nc(-c3ccc4ccc(-c5cccs5)nc4c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NGENWPYURKAWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7S/c26-21-17(9-5-15-6-10-18(31-22(15)21)19-2-1-11-34-19)23-20-24(28)29-13-30-25(20)33(32-23)16-7-3-14(12-27)4-8-16/h1-2,5-6,9-11,13-14,16H,3-4,7-8,12,27H2,(H2,28,29,30).
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 473.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66676317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).