N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine

C25H19BrClFN6O — CID 139527645

IUPACN-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine
SMILESCOc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N(C)c4ncccc4Br)nc32)cc1
InChIInChI=1S/C25H19BrClFN6O/c1-33(24-18(26)6-4-12-29-24)20-13-30-23-22(17-5-3-7-19(27)21(17)28)32-34(25(23)31-20)14-15-8-10-16(35-2)11-9-15/h3-13H,14H2,1-2H3
InChIKeyUJCAIUJEPTWNIM-UHFFFAOYSA-N
MW553.82 g/mol
LogP6.27
Rot. Bonds6

About N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine

N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 139527645) has the molecular formula C25H19BrClFN6O and a molecular weight of 553.82 g/mol. Its IUPAC name is N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine
PubChem CID139527645
Molecular FormulaC25H19BrClFN6O
Molecular Weight553.82 g/mol
Exact Mass552.05
IUPAC NameN-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine
SMILESCOc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N(C)c4ncccc4Br)nc32)cc1
InChIInChI=1S/C25H19BrClFN6O/c1-33(24-18(26)6-4-12-29-24)20-13-30-23-22(17-5-3-7-19(27)21(17)28)32-34(25(23)31-20)14-15-8-10-16(35-2)11-9-15/h3-13H,14H2,1-2H3
InChIKeyUJCAIUJEPTWNIM-UHFFFAOYSA-N
XLogP6.27
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine (CID 139527645) is N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine is COc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N(C)c4ncccc4Br)nc32)cc1.
What is the InChIKey of N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is UJCAIUJEPTWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClFN6O/c1-33(24-18(26)6-4-12-29-24)20-13-30-23-22(17-5-3-7-19(27)21(17)28)32-34(25(23)31-20)14-15-8-10-16(35-2)11-9-15/h3-13H,14H2,1-2H3.
What are the key properties of N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine?
N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 553.82 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 139527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).