1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C22H21ClFN7O — CID 138536470

IUPAC1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3cc(F)c4c(c3)CCNC4)nc2n1-c1ccc(Cl)cn1
InChIInChI=1S/C22H21ClFN7O/c1-12(2)30-21(32)17-11-27-22(29-20(17)31(30)19-4-3-14(23)9-26-19)28-15-7-13-5-6-25-10-16(13)18(24)8-15/h3-4,7-9,11-12,25H,5-6,10H2,1-2H3,(H,27,28,29)
InChIKeyOSJPDLILLYDHHT-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.74
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536470) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536470
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3cc(F)c4c(c3)CCNC4)nc2n1-c1ccc(Cl)cn1
InChIInChI=1S/C22H21ClFN7O/c1-12(2)30-21(32)17-11-27-22(29-20(17)31(30)19-4-3-14(23)9-26-19)28-15-7-13-5-6-25-10-16(13)18(24)8-15/h3-4,7-9,11-12,25H,5-6,10H2,1-2H3,(H,27,28,29)
InChIKeyOSJPDLILLYDHHT-UHFFFAOYSA-N
XLogP3.74
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537127
2-propan-2-yl-1-(1-propan-2-ylimidazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537910
1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203116
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536477
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537177
1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride
CID 138522866
1-(1-cyclopropylpyrazol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523043
1-(1-tert-butylimidazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537617
1-[6-(1-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536056
2-propan-2-yl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536273
1-[6-(2-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536577
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537086

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138536470) is 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3cc(F)c4c(c3)CCNC4)nc2n1-c1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is OSJPDLILLYDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c1-12(2)30-21(32)17-11-27-22(29-20(17)31(30)19-4-3-14(23)9-26-19)28-15-7-13-5-6-25-10-16(13)18(24)8-15/h3-4,7-9,11-12,25H,5-6,10H2,1-2H3,(H,27,28,29).
What are the key properties of 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 453.91 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-6-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).