N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

C26H31FN8O — CID 122667387

IUPACN-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C26H31FN8O/c1-5-34-8-6-19(7-9-34)36-25-14-28-24(13-29-25)33-23-12-21(30-15-31-23)18-10-20(27)26-22(11-18)35(16(2)3)17(4)32-26/h10-16,19H,5-9H2,1-4H3,(H,28,30,31,33)
InChIKeyICBZKFXPIBGECC-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.92
Rot. Bonds7

About N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667387) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
PubChem CID122667387
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC NameN-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C26H31FN8O/c1-5-34-8-6-19(7-9-34)36-25-14-28-24(13-29-25)33-23-12-21(30-15-31-23)18-10-20(27)26-22(11-18)35(16(2)3)17(4)32-26/h10-16,19H,5-9H2,1-4H3,(H,28,30,31,33)
InChIKeyICBZKFXPIBGECC-UHFFFAOYSA-N
XLogP4.92
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667387) is N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1.
What is the InChIKey of N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is ICBZKFXPIBGECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-5-34-8-6-19(7-9-34)36-25-14-28-24(13-29-25)33-23-12-21(30-15-31-23)18-10-20(27)26-22(11-18)35(16(2)3)17(4)32-26/h10-16,19H,5-9H2,1-4H3,(H,28,30,31,33).
What are the key properties of N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 490.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-ethylpiperidin-4-yl)oxypyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).