N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H23N5O2 — CID 97100671

IUPACN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2nc3nccc(C)n3n2)C12CCCC2
InChIInChI=1S/C17H23N5O2/c1-3-24-13-10-12(17(13)7-4-5-8-17)19-15(23)14-20-16-18-9-6-11(2)22(16)21-14/h6,9,12-13H,3-5,7-8,10H2,1-2H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyBOFFISDDPHWFRB-STQMWFEESA-N
MW329.40 g/mol
LogP1.90
Rot. Bonds4

About N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 97100671) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID97100671
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2nc3nccc(C)n3n2)C12CCCC2
InChIInChI=1S/C17H23N5O2/c1-3-24-13-10-12(17(13)7-4-5-8-17)19-15(23)14-20-16-18-9-6-11(2)22(16)21-14/h6,9,12-13H,3-5,7-8,10H2,1-2H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyBOFFISDDPHWFRB-STQMWFEESA-N
XLogP1.90
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 97100671) is N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCO[C@H]1C[C@H](NC(=O)c2nc3nccc(C)n3n2)C12CCCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BOFFISDDPHWFRB-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-24-13-10-12(17(13)7-4-5-8-17)19-15(23)14-20-16-18-9-6-11(2)22(16)21-14/h6,9,12-13H,3-5,7-8,10H2,1-2H3,(H,19,23)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 97100671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).