1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

C26H28F3N7O — CID 138522858

IUPAC1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F
InChIInChI=1S/C26H28F3N7O/c1-15(26(27,28)29)35-23(37)19-14-31-24(32-18-9-8-16-10-11-30-13-17(16)12-18)34-22(19)36(35)21-7-5-6-20(33-21)25(2,3)4/h5-9,12,14-15,30H,10-11,13H2,1-4H3,(H,31,32,34)
InChIKeyWARMQYXFRIDLJM-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.79
Rot. Bonds4

About 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138522858) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138522858
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F
InChIInChI=1S/C26H28F3N7O/c1-15(26(27,28)29)35-23(37)19-14-31-24(32-18-9-8-16-10-11-30-13-17(16)12-18)34-22(19)36(35)21-7-5-6-20(33-21)25(2,3)4/h5-9,12,14-15,30H,10-11,13H2,1-4H3,(H,31,32,34)
InChIKeyWARMQYXFRIDLJM-UHFFFAOYSA-N
XLogP4.79
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (CID 138522858) is 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is CC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F.
What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is WARMQYXFRIDLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-15(26(27,28)29)35-23(37)19-14-31-24(32-18-9-8-16-10-11-30-13-17(16)12-18)34-22(19)36(35)21-7-5-6-20(33-21)25(2,3)4/h5-9,12,14-15,30H,10-11,13H2,1-4H3,(H,31,32,34).
What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 511.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138522858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).