5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C26H25F3N8O3 — CID 146223705

IUPAC5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N8O.C2HF3O2/c1-31(2)22-20-21(16-5-6-19-18(10-16)29-24(25)33-19)30-32(23(20)28-13-27-22)12-14-3-4-17-11-26-8-7-15(17)9-14;3-2(4,5)1(6)7/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H2,25,29);(H,6,7)
InChIKeyFFQYVCXJRUSYOA-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.61
Rot. Bonds4

About 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 146223705) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID146223705
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N8O.C2HF3O2/c1-31(2)22-20-21(16-5-6-19-18(10-16)29-24(25)33-19)30-32(23(20)28-13-27-22)12-14-3-4-17-11-26-8-7-15(17)9-14;3-2(4,5)1(6)7/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H2,25,29);(H,6,7)
InChIKeyFFQYVCXJRUSYOA-UHFFFAOYSA-N
XLogP3.61
TPSA148.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 146223705) is 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FFQYVCXJRUSYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C2HF3O2/c1-31(2)22-20-21(16-5-6-19-18(10-16)29-24(25)33-19)30-32(23(20)28-13-27-22)12-14-3-4-17-11-26-8-7-15(17)9-14;3-2(4,5)1(6)7/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H2,25,29);(H,6,7).
What are the key properties of 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 554.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146223705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).