[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

C25H26N6OS — CID 134539561

IUPAC[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESN[C@@H]1CCC[C@@H]2CCCN(C(=O)c3ccnc(-c4cnn5ccc(-c6cccs6)nc45)c3)[C@@H]21
InChIInChI=1S/C25H26N6OS/c26-19-6-1-4-16-5-2-11-30(23(16)19)25(32)17-8-10-27-21(14-17)18-15-28-31-12-9-20(29-24(18)31)22-7-3-13-33-22/h3,7-10,12-16,19,23H,1-2,4-6,11,26H2/t16-,19-,23+/m1/s1
InChIKeyVXICQWQBLDIBAZ-HFXUHXBXSA-N
MW458.59 g/mol
LogP4.25
Rot. Bonds3

About [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (PubChem CID 134539561) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
PubChem CID134539561
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESN[C@@H]1CCC[C@@H]2CCCN(C(=O)c3ccnc(-c4cnn5ccc(-c6cccs6)nc45)c3)[C@@H]21
InChIInChI=1S/C25H26N6OS/c26-19-6-1-4-16-5-2-11-30(23(16)19)25(32)17-8-10-27-21(14-17)18-15-28-31-12-9-20(29-24(18)31)22-7-3-13-33-22/h3,7-10,12-16,19,23H,1-2,4-6,11,26H2/t16-,19-,23+/m1/s1
InChIKeyVXICQWQBLDIBAZ-HFXUHXBXSA-N
XLogP4.25
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The IUPAC name of [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (CID 134539561) is [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is N[C@@H]1CCC[C@@H]2CCCN(C(=O)c3ccnc(-c4cnn5ccc(-c6cccs6)nc45)c3)[C@@H]21.
What is the InChIKey of [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The InChIKey is VXICQWQBLDIBAZ-HFXUHXBXSA-N. The full InChI is InChI=1S/C25H26N6OS/c26-19-6-1-4-16-5-2-11-30(23(16)19)25(32)17-8-10-27-21(14-17)18-15-28-31-12-9-20(29-24(18)31)22-7-3-13-33-22/h3,7-10,12-16,19,23H,1-2,4-6,11,26H2/t16-,19-,23+/m1/s1.
What are the key properties of [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
[(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone has a molecular weight of 458.59 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-8-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 134539561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).