5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine

C23H23FN8O2 — CID 59744043

IUPAC5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
SMILESCn1cc(-c2ccccc2Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cn1
InChIInChI=1S/C23H23FN8O2/c1-31-13-15(11-29-31)17-4-2-3-5-19(17)34-21-10-20(27-14-28-21)32-8-6-16(7-9-32)33-23-26-12-18(24)22(25)30-23/h2-5,10-14,16H,6-9H2,1H3,(H2,25,26,30)
InChIKeyRXJBDBFTNZRJOW-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.23
Rot. Bonds6

About 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine

5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine (PubChem CID 59744043) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
PubChem CID59744043
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
SMILESCn1cc(-c2ccccc2Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cn1
InChIInChI=1S/C23H23FN8O2/c1-31-13-15(11-29-31)17-4-2-3-5-19(17)34-21-10-20(27-14-28-21)32-8-6-16(7-9-32)33-23-26-12-18(24)22(25)30-23/h2-5,10-14,16H,6-9H2,1H3,(H2,25,26,30)
InChIKeyRXJBDBFTNZRJOW-UHFFFAOYSA-N
XLogP3.23
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine (CID 59744043) is 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine is Cn1cc(-c2ccccc2Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cn1.
What is the InChIKey of 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The InChIKey is RXJBDBFTNZRJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-31-13-15(11-29-31)17-4-2-3-5-19(17)34-21-10-20(27-14-28-21)32-8-6-16(7-9-32)33-23-26-12-18(24)22(25)30-23/h2-5,10-14,16H,6-9H2,1H3,(H2,25,26,30).
What are the key properties of 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine has a molecular weight of 462.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[6-[2-(1-methylpyrazol-4-yl)phenoxy]pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine is sourced from PubChem (CID 59744043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).