2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C24H17BrF2N6O — CID 71553449

IUPAC2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(Br)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C24H17BrF2N6O/c1-34-21-12-29-24(31-23(21)30-15-6-8-28-9-7-15)22-16-4-2-3-5-20(16)33(32-22)13-17-18(26)10-14(25)11-19(17)27/h2-12H,13H2,1H3,(H,28,29,30,31)
InChIKeyMCMKRKYCVROEAI-UHFFFAOYSA-N
MW523.34 g/mol
LogP5.73
Rot. Bonds6

About 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553449) has the molecular formula C24H17BrF2N6O and a molecular weight of 523.34 g/mol. Its IUPAC name is 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553449
Molecular FormulaC24H17BrF2N6O
Molecular Weight523.34 g/mol
Exact Mass522.06
IUPAC Name2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(Br)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C24H17BrF2N6O/c1-34-21-12-29-24(31-23(21)30-15-6-8-28-9-7-15)22-16-4-2-3-5-20(16)33(32-22)13-17-18(26)10-14(25)11-19(17)27/h2-12H,13H2,1H3,(H,28,29,30,31)
InChIKeyMCMKRKYCVROEAI-UHFFFAOYSA-N
XLogP5.73
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553449) is 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3c(F)cc(Br)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is MCMKRKYCVROEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF2N6O/c1-34-21-12-29-24(31-23(21)30-15-6-8-28-9-7-15)22-16-4-2-3-5-20(16)33(32-22)13-17-18(26)10-14(25)11-19(17)27/h2-12H,13H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 523.34 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).