3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine

C27H34N8O2 — CID 144513292

IUPAC3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine
SMILESN#Cc1cc(N2C[C@@H]3CC[C@H]2C3)ncn1.NC(=O)c1cccc(-c2cnc(N)o2)c1.NC1CCCCC1
InChIInChI=1S/C11H12N4.C10H9N3O2.C6H13N/c12-5-9-4-11(14-7-13-9)15-6-8-1-2-10(15)3-8;11-9(14)7-3-1-2-6(4-7)8-5-13-10(12)15-8;7-6-4-2-1-3-5-6/h4,7-8,10H,1-3,6H2;1-5H,(H2,11,14)(H2,12,13);6H,1-5,7H2/t8-,10+;;/m1../s1
InChIKeyRZJDZZDSFJJDDF-WAZPLGGWSA-N
MW502.62 g/mol
LogP3.64
Rot. Bonds3

About 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine

3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine (PubChem CID 144513292) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine.

Molecular Properties

Compound Name3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine
PubChem CID144513292
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine
SMILESN#Cc1cc(N2C[C@@H]3CC[C@H]2C3)ncn1.NC(=O)c1cccc(-c2cnc(N)o2)c1.NC1CCCCC1
InChIInChI=1S/C11H12N4.C10H9N3O2.C6H13N/c12-5-9-4-11(14-7-13-9)15-6-8-1-2-10(15)3-8;11-9(14)7-3-1-2-6(4-7)8-5-13-10(12)15-8;7-6-4-2-1-3-5-6/h4,7-8,10H,1-3,6H2;1-5H,(H2,11,14)(H2,12,13);6H,1-5,7H2/t8-,10+;;/m1../s1
InChIKeyRZJDZZDSFJJDDF-WAZPLGGWSA-N
XLogP3.64
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine?
The IUPAC name of 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine (CID 144513292) is 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine.
What is the SMILES notation for 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine?
The canonical SMILES for 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine is N#Cc1cc(N2C[C@@H]3CC[C@H]2C3)ncn1.NC(=O)c1cccc(-c2cnc(N)o2)c1.NC1CCCCC1.
What is the InChIKey of 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine?
The InChIKey is RZJDZZDSFJJDDF-WAZPLGGWSA-N. The full InChI is InChI=1S/C11H12N4.C10H9N3O2.C6H13N/c12-5-9-4-11(14-7-13-9)15-6-8-1-2-10(15)3-8;11-9(14)7-3-1-2-6(4-7)8-5-13-10(12)15-8;7-6-4-2-1-3-5-6/h4,7-8,10H,1-3,6H2;1-5H,(H2,11,14)(H2,12,13);6H,1-5,7H2/t8-,10+;;/m1../s1.
What are the key properties of 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine?
3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine has a molecular weight of 502.62 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine is sourced from PubChem (CID 144513292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).