2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C22H20FN7O — CID 138537290

IUPAC2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2ccc(F)cn2)n1C1CC1
InChIInChI=1S/C22H20FN7O/c23-15-2-6-19(25-11-15)30-20-18(21(31)29(30)17-4-5-17)12-26-22(28-20)27-16-3-1-13-7-8-24-10-14(13)9-16/h1-3,6,9,11-12,17,24H,4-5,7-8,10H2,(H,26,27,28)
InChIKeyXEARWDIJPXNVDF-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.84
Rot. Bonds4

About 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537290) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537290
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2ccc(F)cn2)n1C1CC1
InChIInChI=1S/C22H20FN7O/c23-15-2-6-19(25-11-15)30-20-18(21(31)29(30)17-4-5-17)12-26-22(28-20)27-16-3-1-13-7-8-24-10-14(13)9-16/h1-3,6,9,11-12,17,24H,4-5,7-8,10H2,(H,26,27,28)
InChIKeyXEARWDIJPXNVDF-UHFFFAOYSA-N
XLogP2.84
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

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-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
1-(6-acetyl-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536869
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-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
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-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537366
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-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203194
2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536679
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-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138538066

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537290) is 2-cyclopropyl-1-(5-fluoro-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-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is O=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2ccc(F)cn2)n1C1CC1.
What is the InChIKey of 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XEARWDIJPXNVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-15-2-6-19(25-11-15)30-20-18(21(31)29(30)17-4-5-17)12-26-22(28-20)27-16-3-1-13-7-8-24-10-14(13)9-16/h1-3,6,9,11-12,17,24H,4-5,7-8,10H2,(H,26,27,28).
What are the key properties of 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 417.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).