2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C25H20F2N6O — CID 71553262

IUPAC2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(C)c(F)c3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H20F2N6O/c1-15-7-8-16(22(27)21(15)26)14-33-19-6-4-3-5-18(19)23(32-33)25-29-13-20(34-2)24(31-25)30-17-9-11-28-12-10-17/h3-13H,14H2,1-2H3,(H,28,29,30,31)
InChIKeyABAAXOFNHJTHQI-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.28
Rot. Bonds6

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

2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553262) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553262
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(C)c(F)c3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H20F2N6O/c1-15-7-8-16(22(27)21(15)26)14-33-19-6-4-3-5-18(19)23(32-33)25-29-13-20(34-2)24(31-25)30-17-9-11-28-12-10-17/h3-13H,14H2,1-2H3,(H,28,29,30,31)
InChIKeyABAAXOFNHJTHQI-UHFFFAOYSA-N
XLogP5.28
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553262) is 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3ccc(C)c(F)c3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is ABAAXOFNHJTHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-15-7-8-16(22(27)21(15)26)14-33-19-6-4-3-5-18(19)23(32-33)25-29-13-20(34-2)24(31-25)30-17-9-11-28-12-10-17/h3-13H,14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 458.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).