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

C26H28FN7O — CID 138536034

IUPAC1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cc(-n2c3nc(Nc4cc(F)c5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C26H28FN7O/c1-26(2,3)22-12-18(6-9-29-22)33-23-20(24(35)34(33)17-4-5-17)14-30-25(32-23)31-16-10-15-13-28-8-7-19(15)21(27)11-16/h6,9-12,14,17,28H,4-5,7-8,13H2,1-3H3,(H,30,31,32)
InChIKeyBXECORAKSVQJGY-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.14
Rot. Bonds4

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

1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536034) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536034
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cc(-n2c3nc(Nc4cc(F)c5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C26H28FN7O/c1-26(2,3)22-12-18(6-9-29-22)33-23-20(24(35)34(33)17-4-5-17)14-30-25(32-23)31-16-10-15-13-28-8-7-19(15)21(27)11-16/h6,9-12,14,17,28H,4-5,7-8,13H2,1-3H3,(H,30,31,32)
InChIKeyBXECORAKSVQJGY-UHFFFAOYSA-N
XLogP4.14
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 138537919
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
1-(2-tert-butyl-4-pyridinyl)-6-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536169
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
1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one
CID 138537855
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-cyclopropylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537241
1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 155193357
2-cyclopropyl-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-b]pyridin-3-one
CID 138537866
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138536034) is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1cc(-n2c3nc(Nc4cc(F)c5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1.
What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BXECORAKSVQJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-26(2,3)22-12-18(6-9-29-22)33-23-20(24(35)34(33)17-4-5-17)14-30-25(32-23)31-16-10-15-13-28-8-7-19(15)21(27)11-16/h6,9-12,14,17,28H,4-5,7-8,13H2,1-3H3,(H,30,31,32).
What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.56 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).