(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid

C21H31N5O3 — CID 59441179

IUPAC(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC[C@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ccnc(N)n1)C1CCCCC1)C2
InChIInChI=1S/C21H31N5O3/c1-2-14-10-21(14)11-15(19(28)29)26(12-21)18(27)17(13-6-4-3-5-7-13)24-16-8-9-23-20(22)25-16/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,28,29)(H3,22,23,24,25)/t14-,15-,17-,21+/m0/s1
InChIKeyODDVFBVELVZYNZ-BJMYLWLSSA-N
MW401.51 g/mol
LogP2.52
Rot. Bonds6

About (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid

(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 59441179) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID59441179
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC[C@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ccnc(N)n1)C1CCCCC1)C2
InChIInChI=1S/C21H31N5O3/c1-2-14-10-21(14)11-15(19(28)29)26(12-21)18(27)17(13-6-4-3-5-7-13)24-16-8-9-23-20(22)25-16/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,28,29)(H3,22,23,24,25)/t14-,15-,17-,21+/m0/s1
InChIKeyODDVFBVELVZYNZ-BJMYLWLSSA-N
XLogP2.52
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 59441179) is (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid is CC[C@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ccnc(N)n1)C1CCCCC1)C2.
What is the InChIKey of (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is ODDVFBVELVZYNZ-BJMYLWLSSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-2-14-10-21(14)11-15(19(28)29)26(12-21)18(27)17(13-6-4-3-5-7-13)24-16-8-9-23-20(22)25-16/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,28,29)(H3,22,23,24,25)/t14-,15-,17-,21+/m0/s1.
What are the key properties of (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 59441179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).