5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

C26H23FN6O2 — CID 175986138

IUPAC5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c(C)cn(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
InChIInChI=1S/C26H23FN6O2/c1-16-14-33(19-6-9-22(21(27)12-19)35-26-28-11-10-17(2)32-26)24-23(16)30-15-31-25(24)29-13-18-4-7-20(34-3)8-5-18/h4-12,14-15H,13H2,1-3H3,(H,29,30,31)
InChIKeyUDTXUKVAMXGPQE-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.38
Rot. Bonds7

About 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 175986138) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID175986138
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c(C)cn(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
InChIInChI=1S/C26H23FN6O2/c1-16-14-33(19-6-9-22(21(27)12-19)35-26-28-11-10-17(2)32-26)24-23(16)30-15-31-25(24)29-13-18-4-7-20(34-3)8-5-18/h4-12,14-15H,13H2,1-3H3,(H,29,30,31)
InChIKeyUDTXUKVAMXGPQE-UHFFFAOYSA-N
XLogP5.38
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 175986138) is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c(C)cn(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1.
What is the InChIKey of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is UDTXUKVAMXGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-16-14-33(19-6-9-22(21(27)12-19)35-26-28-11-10-17(2)32-26)24-23(16)30-15-31-25(24)29-13-18-4-7-20(34-3)8-5-18/h4-12,14-15H,13H2,1-3H3,(H,29,30,31).
What are the key properties of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 470.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 175986138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).