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;hydrochloride

C26H29ClF3N7O — CID 138522857

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;hydrochloride
SMILESCC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F.Cl
InChIInChI=1S/C26H28F3N7O.ClH/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);1H
InChIKeyCHFZPHXGDYEOLC-UHFFFAOYSA-N
MW548.01 g/mol
LogP5.21
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;hydrochloride

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;hydrochloride (PubChem CID 138522857) has the molecular formula C26H29ClF3N7O and a molecular weight of 548.01 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;hydrochloride.

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;hydrochloride
PubChem CID138522857
Molecular FormulaC26H29ClF3N7O
Molecular Weight548.01 g/mol
Exact Mass547.21
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;hydrochloride
SMILESCC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F.Cl
InChIInChI=1S/C26H28F3N7O.ClH/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);1H
InChIKeyCHFZPHXGDYEOLC-UHFFFAOYSA-N
XLogP5.21
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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;hydrochloride with MolForge

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Related Compounds

CID 137464159
CID 137464159
CID 975205
CID 975205
CID 137463832
CID 137463832
CID 137471926
CID 137471926
CID 137471929
CID 137471929
CID 137471984
CID 137471984
CID 137471996
CID 137471996
CID 137472006
CID 137472006
CID 137472013
CID 137472013
CID 139482672
CID 139482672
CID 139483071
CID 139483071
CID 138523002
CID 138523002

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;hydrochloride?
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;hydrochloride (CID 138522857) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)C)n1)C(F)(F)F.Cl.
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;hydrochloride?
The InChIKey is CHFZPHXGDYEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O.ClH/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);1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 548.01 g/mol, XLogP of 5.21, 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;hydrochloride is sourced from PubChem (CID 138522857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).