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

C25H25N7O3 — CID 138536702

IUPAC2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(C3(O)COC3)c2)n1C1CC1
InChIInChI=1S/C25H25N7O3/c33-23-20-12-28-24(29-17-2-1-16-11-26-7-5-15(16)9-17)30-22(20)31(32(23)18-3-4-18)19-6-8-27-21(10-19)25(34)13-35-14-25/h1-2,6,8-10,12,18,26,34H,3-5,7,11,13-14H2,(H,28,29,30)
InChIKeyMFFLSZJRMJUGQO-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.92
Rot. Bonds5

About 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

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 (PubChem CID 138536702) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536702
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(C3(O)COC3)c2)n1C1CC1
InChIInChI=1S/C25H25N7O3/c33-23-20-12-28-24(29-17-2-1-16-11-26-7-5-15(16)9-17)30-22(20)31(32(23)18-3-4-18)19-6-8-27-21(10-19)25(34)13-35-14-25/h1-2,6,8-10,12,18,26,34H,3-5,7,11,13-14H2,(H,28,29,30)
InChIKeyMFFLSZJRMJUGQO-UHFFFAOYSA-N
XLogP1.92
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
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
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-[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-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-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165103163
1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537183
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-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536040
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202758
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2ccnc(C3(O)COC3)c2)n1C1CC1.
What is the InChIKey of 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?
The InChIKey is MFFLSZJRMJUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c33-23-20-12-28-24(29-17-2-1-16-11-26-7-5-15(16)9-17)30-22(20)31(32(23)18-3-4-18)19-6-8-27-21(10-19)25(34)13-35-14-25/h1-2,6,8-10,12,18,26,34H,3-5,7,11,13-14H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 471.52 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138536702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).