3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile

C17H18N10O — CID 143838082

IUPAC3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile
SMILESN#CCCc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H18N10O/c18-3-1-2-13-20-4-5-27(13)17-24-14(12-10-21-15(19)22-11-12)23-16(25-17)26-6-8-28-9-7-26/h4-5,10-11H,1-2,6-9H2,(H2,19,21,22)
InChIKeyYUTCSIFULGGVAN-UHFFFAOYSA-N
MW378.40 g/mol
LogP0.39
Rot. Bonds5

About 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile

3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile (PubChem CID 143838082) has the molecular formula C17H18N10O and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile
PubChem CID143838082
Molecular FormulaC17H18N10O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile
SMILESN#CCCc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H18N10O/c18-3-1-2-13-20-4-5-27(13)17-24-14(12-10-21-15(19)22-11-12)23-16(25-17)26-6-8-28-9-7-26/h4-5,10-11H,1-2,6-9H2,(H2,19,21,22)
InChIKeyYUTCSIFULGGVAN-UHFFFAOYSA-N
XLogP0.39
TPSA144.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile?
The IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile (CID 143838082) is 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile?
The canonical SMILES for 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile is N#CCCc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile?
The InChIKey is YUTCSIFULGGVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N10O/c18-3-1-2-13-20-4-5-27(13)17-24-14(12-10-21-15(19)22-11-12)23-16(25-17)26-6-8-28-9-7-26/h4-5,10-11H,1-2,6-9H2,(H2,19,21,22).
What are the key properties of 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile?
3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile has a molecular weight of 378.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]imidazol-2-yl]propanenitrile is sourced from PubChem (CID 143838082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).