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

C26H27FN6O — CID 138537866

IUPAC2-cyclopropyl-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ccc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C26H27FN6O/c1-26(2,27)22-14-20(10-12-29-22)32-24-21(25(34)33(32)19-5-6-19)7-8-23(31-24)30-18-4-3-17-15-28-11-9-16(17)13-18/h3-4,7-8,10,12-14,19,28H,5-6,9,11,15H2,1-2H3,(H,30,31)
InChIKeyIBYLECBADXZPEU-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 138537866) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclopropyl-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-b]pyridin-3-one
PubChem CID138537866
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name2-cyclopropyl-1-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ccc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C26H27FN6O/c1-26(2,27)22-14-20(10-12-29-22)32-24-21(25(34)33(32)19-5-6-19)7-8-23(31-24)30-18-4-3-17-15-28-11-9-16(17)13-18/h3-4,7-8,10,12-14,19,28H,5-6,9,11,15H2,1-2H3,(H,30,31)
InChIKeyIBYLECBADXZPEU-UHFFFAOYSA-N
XLogP4.51
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
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
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
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
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-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138538276
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-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ccc3c(=O)n2C2CC2)ccn1.
What is the InChIKey of 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?
The InChIKey is IBYLECBADXZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-26(2,27)22-14-20(10-12-29-22)32-24-21(25(34)33(32)19-5-6-19)7-8-23(31-24)30-18-4-3-17-15-28-11-9-16(17)13-18/h3-4,7-8,10,12-14,19,28H,5-6,9,11,15H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 458.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138537866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).