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

C25H26F3N7O — CID 138523002

IUPAC1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC(F)(F)F)n1
InChIInChI=1S/C25H26F3N7O/c1-24(2,3)19-5-4-6-20(32-19)35-21-18(22(36)34(35)14-25(26,27)28)13-30-23(33-21)31-17-8-7-15-9-10-29-12-16(15)11-17/h4-8,11,13,29H,9-10,12,14H2,1-3H3,(H,30,31,33)
InChIKeyQDCNHGJGNJUEDT-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.23
Rot. Bonds4

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

1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523002) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138523002
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC(F)(F)F)n1
InChIInChI=1S/C25H26F3N7O/c1-24(2,3)19-5-4-6-20(32-19)35-21-18(22(36)34(35)14-25(26,27)28)13-30-23(33-21)31-17-8-7-15-9-10-29-12-16(15)11-17/h4-8,11,13,29H,9-10,12,14H2,1-3H3,(H,30,31,33)
InChIKeyQDCNHGJGNJUEDT-UHFFFAOYSA-N
XLogP4.23
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 138523002) is 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC(F)(F)F)n1.
What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is QDCNHGJGNJUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-24(2,3)19-5-4-6-20(32-19)35-21-18(22(36)34(35)14-25(26,27)28)13-30-23(33-21)31-17-8-7-15-9-10-29-12-16(15)11-17/h4-8,11,13,29H,9-10,12,14H2,1-3H3,(H,30,31,33).
What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
1-(6-tert-butyl-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 497.53 g/mol, XLogP of 4.23, 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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).