[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C20H22N8O2 — CID 166618486

IUPAC[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESNc1ccnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)c2cccc(-n4cnnc4)c2)C3)n1
InChIInChI=1S/C20H22N8O2/c21-18-4-5-22-20(25-18)26-7-14-8-28(17(9-26)11-30-10-14)19(29)15-2-1-3-16(6-15)27-12-23-24-13-27/h1-6,12-14,17H,7-11H2,(H2,21,22,25)/t14-,17-/m0/s1
InChIKeyYJESDPZFWFFMGP-YOEHRIQHSA-N
MW406.45 g/mol
LogP0.62
Rot. Bonds3

About [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 166618486) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID166618486
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESNc1ccnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)c2cccc(-n4cnnc4)c2)C3)n1
InChIInChI=1S/C20H22N8O2/c21-18-4-5-22-20(25-18)26-7-14-8-28(17(9-26)11-30-10-14)19(29)15-2-1-3-16(6-15)27-12-23-24-13-27/h1-6,12-14,17H,7-11H2,(H2,21,22,25)/t14-,17-/m0/s1
InChIKeyYJESDPZFWFFMGP-YOEHRIQHSA-N
XLogP0.62
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 166618486) is [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is Nc1ccnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)c2cccc(-n4cnnc4)c2)C3)n1.
What is the InChIKey of [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is YJESDPZFWFFMGP-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H22N8O2/c21-18-4-5-22-20(25-18)26-7-14-8-28(17(9-26)11-30-10-14)19(29)15-2-1-3-16(6-15)27-12-23-24-13-27/h1-6,12-14,17H,7-11H2,(H2,21,22,25)/t14-,17-/m0/s1.
What are the key properties of [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 406.45 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 166618486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).