1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol

C27H30N8O2 — CID 25221922

IUPAC1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
SMILESOC1CCCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)C1
InChIInChI=1S/C27H30N8O2/c36-24-5-2-12-34(18-24)27-29-19-35(32-27)22-8-6-21(7-9-22)30-26-28-11-10-25(31-26)20-3-1-4-23(17-20)33-13-15-37-16-14-33/h1,3-4,6-11,17,19,24,36H,2,5,12-16,18H2,(H,28,30,31)
InChIKeyGZPQLWWBQCLJBI-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol

1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol (PubChem CID 25221922) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
PubChem CID25221922
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
SMILESOC1CCCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)C1
InChIInChI=1S/C27H30N8O2/c36-24-5-2-12-34(18-24)27-29-19-35(32-27)22-8-6-21(7-9-22)30-26-28-11-10-25(31-26)20-3-1-4-23(17-20)33-13-15-37-16-14-33/h1,3-4,6-11,17,19,24,36H,2,5,12-16,18H2,(H,28,30,31)
InChIKeyGZPQLWWBQCLJBI-UHFFFAOYSA-N
XLogP3.27
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol?
The IUPAC name of 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol (CID 25221922) is 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol.
What is the SMILES notation for 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol?
The canonical SMILES for 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol is OC1CCCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)C1.
What is the InChIKey of 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol?
The InChIKey is GZPQLWWBQCLJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c36-24-5-2-12-34(18-24)27-29-19-35(32-27)22-8-6-21(7-9-22)30-26-28-11-10-25(31-26)20-3-1-4-23(17-20)33-13-15-37-16-14-33/h1,3-4,6-11,17,19,24,36H,2,5,12-16,18H2,(H,28,30,31).
What are the key properties of 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol?
1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol has a molecular weight of 498.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol is sourced from PubChem (CID 25221922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).