5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine

C25H21FN6O — CID 118962807

IUPAC5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3nc(C)c(F)c(Nc4ccncc4)n3)c3ccccc32)cc1
InChIInChI=1S/C25H21FN6O/c1-16-22(26)24(29-18-11-13-27-14-12-18)30-25(28-16)23-20-5-3-4-6-21(20)32(31-23)15-17-7-9-19(33-2)10-8-17/h3-14H,15H2,1-2H3,(H,27,28,29,30)
InChIKeyYQDQWAHSODMWKO-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.14
Rot. Bonds6

About 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine

5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 118962807) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID118962807
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3nc(C)c(F)c(Nc4ccncc4)n3)c3ccccc32)cc1
InChIInChI=1S/C25H21FN6O/c1-16-22(26)24(29-18-11-13-27-14-12-18)30-25(28-16)23-20-5-3-4-6-21(20)32(31-23)15-17-7-9-19(33-2)10-8-17/h3-14H,15H2,1-2H3,(H,27,28,29,30)
InChIKeyYQDQWAHSODMWKO-UHFFFAOYSA-N
XLogP5.14
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine (CID 118962807) is 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine is COc1ccc(Cn2nc(-c3nc(C)c(F)c(Nc4ccncc4)n3)c3ccccc32)cc1.
What is the InChIKey of 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is YQDQWAHSODMWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-16-22(26)24(29-18-11-13-27-14-12-18)30-25(28-16)23-20-5-3-4-6-21(20)32(31-23)15-17-7-9-19(33-2)10-8-17/h3-14H,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 440.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 118962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).