3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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

C41H32BrF4N11O2 — CID 161057718

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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
SMILESCOc1ccc(Br)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O.C18H12BrF2N5O/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;1-27-15-5-2-9(19)6-11(15)16-12-8-22-18(24-17(12)26-25-16)23-14-4-3-10(20)7-13(14)21/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyUCZAESSZCXQKBX-UHFFFAOYSA-N
MW866.68 g/mol
LogP8.78
Rot. Bonds9

About 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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

3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 161057718) has the molecular formula C41H32BrF4N11O2 and a molecular weight of 866.68 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 CID161057718
Molecular FormulaC41H32BrF4N11O2
Molecular Weight866.68 g/mol
Exact Mass865.19
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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
SMILESCOc1ccc(Br)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O.C18H12BrF2N5O/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;1-27-15-5-2-9(19)6-11(15)16-12-8-22-18(24-17(12)26-25-16)23-14-4-3-10(20)7-13(14)21/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyUCZAESSZCXQKBX-UHFFFAOYSA-N
XLogP8.78
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.68
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 (CID 161057718) is 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 is COc1ccc(Br)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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?
The InChIKey is UCZAESSZCXQKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O.C18H12BrF2N5O/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;1-27-15-5-2-9(19)6-11(15)16-12-8-22-18(24-17(12)26-25-16)23-14-4-3-10(20)7-13(14)21/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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?
3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 866.68 g/mol, XLogP of 8.78, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(2,4-difluorophenyl)-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 is sourced from PubChem (CID 161057718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).