N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid

C21H28N6O5 — CID 171713186

IUPACN-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid
SMILESCc1noc(C)c1CC(=O)NC[C@H]1[C@H]2CN(c3nccc(N)n3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C20H26N6O3.CH2O2/c1-11-13(12(2)29-25-11)7-18(27)23-8-14-15-9-26(19-22-6-4-17(21)24-19)10-20(15)5-3-16(14)28-20;2-1-3/h4,6,14-16H,3,5,7-10H2,1-2H3,(H,23,27)(H2,21,22,24);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1
InChIKeyXVKPYCQXEPPOEJ-WNUBXNRDSA-N
MW444.49 g/mol
LogP0.71
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid

N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid (PubChem CID 171713186) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid
PubChem CID171713186
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid
SMILESCc1noc(C)c1CC(=O)NC[C@H]1[C@H]2CN(c3nccc(N)n3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C20H26N6O3.CH2O2/c1-11-13(12(2)29-25-11)7-18(27)23-8-14-15-9-26(19-22-6-4-17(21)24-19)10-20(15)5-3-16(14)28-20;2-1-3/h4,6,14-16H,3,5,7-10H2,1-2H3,(H,23,27)(H2,21,22,24);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1
InChIKeyXVKPYCQXEPPOEJ-WNUBXNRDSA-N
XLogP0.71
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid (CID 171713186) is N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid is Cc1noc(C)c1CC(=O)NC[C@H]1[C@H]2CN(c3nccc(N)n3)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid?
The InChIKey is XVKPYCQXEPPOEJ-WNUBXNRDSA-N. The full InChI is InChI=1S/C20H26N6O3.CH2O2/c1-11-13(12(2)29-25-11)7-18(27)23-8-14-15-9-26(19-22-6-4-17(21)24-19)10-20(15)5-3-16(14)28-20;2-1-3/h4,6,14-16H,3,5,7-10H2,1-2H3,(H,23,27)(H2,21,22,24);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid?
N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid has a molecular weight of 444.49 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;formic acid is sourced from PubChem (CID 171713186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).