N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C23H20F2N6O — CID 11590141

IUPACN-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O/c1-31(2)10-4-5-14-6-9-20(32-3)16(11-14)21-17-13-26-23(28-22(17)30-29-21)27-19-8-7-15(24)12-18(19)25/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyPKVMYXJWXRFRCY-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.96
Rot. Bonds5

About N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 11590141) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID11590141
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC NameN-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O/c1-31(2)10-4-5-14-6-9-20(32-3)16(11-14)21-17-13-26-23(28-22(17)30-29-21)27-19-8-7-15(24)12-18(19)25/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyPKVMYXJWXRFRCY-UHFFFAOYSA-N
XLogP3.96
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine 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 N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 11590141) is N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is PKVMYXJWXRFRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-31(2)10-4-5-14-6-9-20(32-3)16(11-14)21-17-13-26-23(28-22(17)30-29-21)27-19-8-7-15(24)12-18(19)25/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 434.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[5-[3-(dimethylamino)prop-1-ynyl]-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 11590141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).