[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone

C28H29N7O2 — CID 122172790

IUPAC[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone
SMILESO=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cnc(N4CCOCC4)nc3)cc2)n1
InChIInChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
InChIKeyILHZTADVXGWFAK-RUZDIDTESA-N
MW495.59 g/mol
LogP4.43
Rot. Bonds4

About [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone

[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone (PubChem CID 122172790) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone
PubChem CID122172790
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone
SMILESO=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cnc(N4CCOCC4)nc3)cc2)n1
InChIInChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
InChIKeyILHZTADVXGWFAK-RUZDIDTESA-N
XLogP4.43
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone?
The IUPAC name of [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone (CID 122172790) is [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone is O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cnc(N4CCOCC4)nc3)cc2)n1.
What is the InChIKey of [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone?
The InChIKey is ILHZTADVXGWFAK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1.
What are the key properties of [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone?
[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone has a molecular weight of 495.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazol-1-yl]-[(2R)-2-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 122172790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).