2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H25N7O3 — CID 138537366

IUPAC2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2cccc(OC3COC3)n2)n1C1CC1
InChIInChI=1S/C25H25N7O3/c33-24-20-12-27-25(28-17-5-4-15-8-9-26-11-16(15)10-17)30-23(20)32(31(24)18-6-7-18)21-2-1-3-22(29-21)35-19-13-34-14-19/h1-5,10,12,18-19,26H,6-9,11,13-14H2,(H,27,28,30)
InChIKeyACMOPSWUVGEYNG-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.48
Rot. Bonds6

About 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537366) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537366
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2cccc(OC3COC3)n2)n1C1CC1
InChIInChI=1S/C25H25N7O3/c33-24-20-12-27-25(28-17-5-4-15-8-9-26-11-16(15)10-17)30-23(20)32(31(24)18-6-7-18)21-2-1-3-22(29-21)35-19-13-34-14-19/h1-5,10,12,18-19,26H,6-9,11,13-14H2,(H,27,28,30)
InChIKeyACMOPSWUVGEYNG-UHFFFAOYSA-N
XLogP2.48
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536035
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
2-cyclopropyl-1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536457
1-(6-acetyl-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536869
1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537069
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536304
2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537290
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537368
2-cyclopropyl-1-[6-[methyl(propan-2-yl)amino]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536828
2-cyclopropyl-1-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537366) is 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is O=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2cccc(OC3COC3)n2)n1C1CC1.
What is the InChIKey of 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ACMOPSWUVGEYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c33-24-20-12-27-25(28-17-5-4-15-8-9-26-11-16(15)10-17)30-23(20)32(31(24)18-6-7-18)21-2-1-3-22(29-21)35-19-13-34-14-19/h1-5,10,12,18-19,26H,6-9,11,13-14H2,(H,27,28,30).
What are the key properties of 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 471.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).