4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C28H31FN8O2 — CID 25221250

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C28H31FN8O2/c1-38-25-7-10-36(11-8-25)28-31-19-37(34-28)23-4-2-22(3-5-23)32-27-30-9-6-26(33-27)20-16-21(29)18-24(17-20)35-12-14-39-15-13-35/h2-6,9,16-19,25H,7-8,10-15H2,1H3,(H,30,32,33)
InChIKeyLIUAAQVKIFISKT-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.06
Rot. Bonds7

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25221250) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25221250
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C28H31FN8O2/c1-38-25-7-10-36(11-8-25)28-31-19-37(34-28)23-4-2-22(3-5-23)32-27-30-9-6-26(33-27)20-16-21(29)18-24(17-20)35-12-14-39-15-13-35/h2-6,9,16-19,25H,7-8,10-15H2,1H3,(H,30,32,33)
InChIKeyLIUAAQVKIFISKT-UHFFFAOYSA-N
XLogP4.06
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25221250) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is COC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is LIUAAQVKIFISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-38-25-7-10-36(11-8-25)28-31-19-37(34-28)23-4-2-22(3-5-23)32-27-30-9-6-26(33-27)20-16-21(29)18-24(17-20)35-12-14-39-15-13-35/h2-6,9,16-19,25H,7-8,10-15H2,1H3,(H,30,32,33).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 530.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methoxypiperidin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).