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

C25H25N7O2 — CID 138536754

IUPAC2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(OC3CC3)c2)n1C1CC1
InChIInChI=1S/C25H25N7O2/c33-24-21-14-28-25(29-17-2-1-16-13-26-9-7-15(16)11-17)30-23(21)31(32(24)18-3-4-18)19-8-10-27-22(12-19)34-20-5-6-20/h1-2,8,10-12,14,18,20,26H,3-7,9,13H2,(H,28,29,30)
InChIKeyHPYHMJSPPYJNOQ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.24
Rot. Bonds6

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

2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536754) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536754
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(OC3CC3)c2)n1C1CC1
InChIInChI=1S/C25H25N7O2/c33-24-21-14-28-25(29-17-2-1-16-13-26-9-7-15(16)11-17)30-23(21)31(32(24)18-3-4-18)19-8-10-27-22(12-19)34-20-5-6-20/h1-2,8,10-12,14,18,20,26H,3-7,9,13H2,(H,28,29,30)
InChIKeyHPYHMJSPPYJNOQ-UHFFFAOYSA-N
XLogP3.24
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536702
methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
CID 138536440
2-cyclopropyl-1-[2-(2-oxoimidazolidin-1-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138553926
2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
CID 164816713
1-(3-tert-butyl-4-fluorophenyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155202967
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-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537366
1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537302
1-(2-tert-butyl-1,3-thiazol-5-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537245
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-propan-2-yl-1-(2-propan-2-yloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535966
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536754) is 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is O=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(OC3CC3)c2)n1C1CC1.
What is the InChIKey of 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is HPYHMJSPPYJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c33-24-21-14-28-25(29-17-2-1-16-13-26-9-7-15(16)11-17)30-23(21)31(32(24)18-3-4-18)19-8-10-27-22(12-19)34-20-5-6-20/h1-2,8,10-12,14,18,20,26H,3-7,9,13H2,(H,28,29,30).
What are the key properties of 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 455.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).