(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H23N7O2 — CID 175640594

IUPAC(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)c1noc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1
InChIInChI=1S/C20H23N7O2/c1-11(2)19-24-20(29-25-19)26-7-12-3-14(9-26)16-4-13(5-18(28)27(16)8-12)15-6-17(21)23-10-22-15/h4-6,10-12,14H,3,7-9H2,1-2H3,(H2,21,22,23)/t12-,14+/m0/s1
InChIKeyBHHCHEYJMUBSJZ-GXTWGEPZSA-N
MW393.45 g/mol
LogP2.02
Rot. Bonds3

About (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175640594) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175640594
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)c1noc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1
InChIInChI=1S/C20H23N7O2/c1-11(2)19-24-20(29-25-19)26-7-12-3-14(9-26)16-4-13(5-18(28)27(16)8-12)15-6-17(21)23-10-22-15/h4-6,10-12,14H,3,7-9H2,1-2H3,(H2,21,22,23)/t12-,14+/m0/s1
InChIKeyBHHCHEYJMUBSJZ-GXTWGEPZSA-N
XLogP2.02
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175640594) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)c1noc(N2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BHHCHEYJMUBSJZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-11(2)19-24-20(29-25-19)26-7-12-3-14(9-26)16-4-13(5-18(28)27(16)8-12)15-6-17(21)23-10-22-15/h4-6,10-12,14H,3,7-9H2,1-2H3,(H2,21,22,23)/t12-,14+/m0/s1.
What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 393.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175640594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).