3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide

C38H27Cl2F4N11O3 — CID 87736492

IUPAC3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C21H17ClF2N6O2.C17H10ClF2N5O/c1-30(2)16(31)10-25-19-17-18(12-5-3-4-6-13(12)22)28-29-20(17)27-21(26-19)32-15-8-7-11(23)9-14(15)24;18-10-4-2-1-3-9(10)14-13-15(21)22-17(23-16(13)25-24-14)26-12-6-5-8(19)7-11(12)20/h3-9H,10H2,1-2H3,(H2,25,26,27,28,29);1-7H,(H3,21,22,23,24,25)
InChIKeyDJAAIFXPOKCVJE-UHFFFAOYSA-N
MW832.61 g/mol
LogP8.57
Rot. Bonds9

About 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide

3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide (PubChem CID 87736492) has the molecular formula C38H27Cl2F4N11O3 and a molecular weight of 832.61 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
PubChem CID87736492
Molecular FormulaC38H27Cl2F4N11O3
Molecular Weight832.61 g/mol
Exact Mass831.16
IUPAC Name3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C21H17ClF2N6O2.C17H10ClF2N5O/c1-30(2)16(31)10-25-19-17-18(12-5-3-4-6-13(12)22)28-29-20(17)27-21(26-19)32-15-8-7-11(23)9-14(15)24;18-10-4-2-1-3-9(10)14-13-15(21)22-17(23-16(13)25-24-14)26-12-6-5-8(19)7-11(12)20/h3-9H,10H2,1-2H3,(H2,25,26,27,28,29);1-7H,(H3,21,22,23,24,25)
InChIKeyDJAAIFXPOKCVJE-UHFFFAOYSA-N
XLogP8.57
TPSA185.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.61
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide (CID 87736492) is 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The InChIKey is DJAAIFXPOKCVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O2.C17H10ClF2N5O/c1-30(2)16(31)10-25-19-17-18(12-5-3-4-6-13(12)22)28-29-20(17)27-21(26-19)32-15-8-7-11(23)9-14(15)24;18-10-4-2-1-3-9(10)14-13-15(21)22-17(23-16(13)25-24-14)26-12-6-5-8(19)7-11(12)20/h3-9H,10H2,1-2H3,(H2,25,26,27,28,29);1-7H,(H3,21,22,23,24,25).
What are the key properties of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide?
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide has a molecular weight of 832.61 g/mol, XLogP of 8.57, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 87736492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).