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

C21H23N7O2 — CID 175642016

IUPAC(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(Cc3noc(C4CC4)n3)C2)ncn1
InChIInChI=1S/C21H23N7O2/c22-18-6-16(23-11-24-18)14-4-17-15-3-12(8-28(17)20(29)5-14)7-27(9-15)10-19-25-21(30-26-19)13-1-2-13/h4-6,11-13,15H,1-3,7-10H2,(H2,22,23,24)/t12-,15+/m0/s1
InChIKeyOPPGCHGDKVDVOU-SWLSCSKDSA-N
MW405.46 g/mol
LogP1.77
Rot. Bonds4

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

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642016) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642016
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(Cc3noc(C4CC4)n3)C2)ncn1
InChIInChI=1S/C21H23N7O2/c22-18-6-16(23-11-24-18)14-4-17-15-3-12(8-28(17)20(29)5-14)7-27(9-15)10-19-25-21(30-26-19)13-1-2-13/h4-6,11-13,15H,1-3,7-10H2,(H2,22,23,24)/t12-,15+/m0/s1
InChIKeyOPPGCHGDKVDVOU-SWLSCSKDSA-N
XLogP1.77
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642016) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1cc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(Cc3noc(C4CC4)n3)C2)ncn1.
What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OPPGCHGDKVDVOU-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-18-6-16(23-11-24-18)14-4-17-15-3-12(8-28(17)20(29)5-14)7-27(9-15)10-19-25-21(30-26-19)13-1-2-13/h4-6,11-13,15H,1-3,7-10H2,(H2,22,23,24)/t12-,15+/m0/s1.
What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.46 g/mol, XLogP of 1.77, 4 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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).