3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C51H40FN13O2 — CID 91368878

IUPAC3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCC(Oc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3)c3ncnc(N)c23)c1)N(C)c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C51H40FN13O2/c1-29(63(2)49-36(20-32-14-7-9-18-41(32)60-49)26-65-50-42(47(53)55-27-57-50)45(61-65)33-15-10-16-38(66)22-33)67-39-23-34(21-37(52)24-39)46-43-48(54)56-28-58-51(43)64(62-46)25-35-19-31-13-6-8-17-40(31)59-44(35)30-11-4-3-5-12-30/h3-24,27-29,66H,25-26H2,1-2H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyKAEVYXCMYZEMLY-UHFFFAOYSA-N
MW885.97 g/mol
LogP9.03
Rot. Bonds11

About 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 91368878) has the molecular formula C51H40FN13O2 and a molecular weight of 885.97 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID91368878
Molecular FormulaC51H40FN13O2
Molecular Weight885.97 g/mol
Exact Mass885.34
IUPAC Name3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCC(Oc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3)c3ncnc(N)c23)c1)N(C)c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C51H40FN13O2/c1-29(63(2)49-36(20-32-14-7-9-18-41(32)60-49)26-65-50-42(47(53)55-27-57-50)45(61-65)33-15-10-16-38(66)22-33)67-39-23-34(21-37(52)24-39)46-43-48(54)56-28-58-51(43)64(62-46)25-35-19-31-13-6-8-17-40(31)59-44(35)30-11-4-3-5-12-30/h3-24,27-29,66H,25-26H2,1-2H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyKAEVYXCMYZEMLY-UHFFFAOYSA-N
XLogP9.03
TPSA197.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.97
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
Ker-047
CID 142464264
US10307425, Example 16
CID 122443093
3-(2-Ethoxyquinolin-6-yl)-1-((1-methylpiperidin-4-yl)methyl)pyrazolo(3,4-d)pyrimidin-4-amine
CID 122453014
4-(3-(4-fluorobenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146160
4-(3-(3-fluoro-4-methoxybenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146163
4-[(5R)-5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118200126
4-[(5S)-5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713245
4-[(5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713247
4-[(5R)-5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995644
3-(2-Ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155563334
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 91368878) is 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CC(Oc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3)c3ncnc(N)c23)c1)N(C)c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is KAEVYXCMYZEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40FN13O2/c1-29(63(2)49-36(20-32-14-7-9-18-41(32)60-49)26-65-50-42(47(53)55-27-57-50)45(61-65)33-15-10-16-38(66)22-33)67-39-23-34(21-37(52)24-39)46-43-48(54)56-28-58-51(43)64(62-46)25-35-19-31-13-6-8-17-40(31)59-44(35)30-11-4-3-5-12-30/h3-24,27-29,66H,25-26H2,1-2H3,(H2,53,55,57)(H2,54,56,58).
What are the key properties of 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 885.97 g/mol, XLogP of 9.03, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 91368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).