1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C48H56BIN12O6 — CID 158736406

IUPAC1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21.CC(C)(O)Cn1nc(I)c2c(N)ncnc21.CC1(C)OB(c2ccc3nc(OC4CC4)ccc3c2)OC1(C)C
InChIInChI=1S/C21H22N6O2.C18H22BNO3.C9H12IN5O/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14;1-17(2)18(3,4)23-19(22-17)13-6-9-15-12(11-13)5-10-16(20-15)21-14-7-8-14;1-9(2,16)3-15-8-5(6(10)14-15)7(11)12-4-13-8/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24);5-6,9-11,14H,7-8H2,1-4H3;4,16H,3H2,1-2H3,(H2,11,12,13)
InChIKeyILSSLBNHUKXARV-UHFFFAOYSA-N
MW1034.77 g/mol
LogP6.80
Rot. Bonds10

About 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158736406) has the molecular formula C48H56BIN12O6 and a molecular weight of 1034.77 g/mol. Its IUPAC name is 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID158736406
Molecular FormulaC48H56BIN12O6
Molecular Weight1034.77 g/mol
Exact Mass1034.36
IUPAC Name1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21.CC(C)(O)Cn1nc(I)c2c(N)ncnc21.CC1(C)OB(c2ccc3nc(OC4CC4)ccc3c2)OC1(C)C
InChIInChI=1S/C21H22N6O2.C18H22BNO3.C9H12IN5O/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14;1-17(2)18(3,4)23-19(22-17)13-6-9-15-12(11-13)5-10-16(20-15)21-14-7-8-14;1-9(2,16)3-15-8-5(6(10)14-15)7(11)12-4-13-8/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24);5-6,9-11,14H,7-8H2,1-4H3;4,16H,3H2,1-2H3,(H2,11,12,13)
InChIKeyILSSLBNHUKXARV-UHFFFAOYSA-N
XLogP6.80
TPSA242.40 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.77
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158736406) is 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21.CC(C)(O)Cn1nc(I)c2c(N)ncnc21.CC1(C)OB(c2ccc3nc(OC4CC4)ccc3c2)OC1(C)C.
What is the InChIKey of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is ILSSLBNHUKXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C18H22BNO3.C9H12IN5O/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14;1-17(2)18(3,4)23-19(22-17)13-6-9-15-12(11-13)5-10-16(20-15)21-14-7-8-14;1-9(2,16)3-15-8-5(6(10)14-15)7(11)12-4-13-8/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24);5-6,9-11,14H,7-8H2,1-4H3;4,16H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1034.77 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;2-cyclopropyloxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158736406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).