(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

C22H31N5O3 — CID 59441019

IUPAC(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESNc1nccc(N[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)O)CC32CCC2)C2CCCCC2)n1
InChIInChI=1S/C22H31N5O3/c23-20-24-10-7-16(26-20)25-17(14-5-2-1-3-6-14)18(28)27-13-22(11-15(27)19(29)30)12-21(22)8-4-9-21/h7,10,14-15,17H,1-6,8-9,11-13H2,(H,29,30)(H3,23,24,25,26)/t15-,17-,22-/m0/s1
InChIKeyFOAXFXCWCMOHMI-YHEJKZAPSA-N
MW413.52 g/mol
LogP2.67
Rot. Bonds5

About (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (PubChem CID 59441019) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
PubChem CID59441019
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESNc1nccc(N[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)O)CC32CCC2)C2CCCCC2)n1
InChIInChI=1S/C22H31N5O3/c23-20-24-10-7-16(26-20)25-17(14-5-2-1-3-6-14)18(28)27-13-22(11-15(27)19(29)30)12-21(22)8-4-9-21/h7,10,14-15,17H,1-6,8-9,11-13H2,(H,29,30)(H3,23,24,25,26)/t15-,17-,22-/m0/s1
InChIKeyFOAXFXCWCMOHMI-YHEJKZAPSA-N
XLogP2.67
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The IUPAC name of (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (CID 59441019) is (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The canonical SMILES for (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is Nc1nccc(N[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)O)CC32CCC2)C2CCCCC2)n1.
What is the InChIKey of (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The InChIKey is FOAXFXCWCMOHMI-YHEJKZAPSA-N. The full InChI is InChI=1S/C22H31N5O3/c23-20-24-10-7-16(26-20)25-17(14-5-2-1-3-6-14)18(28)27-13-22(11-15(27)19(29)30)12-21(22)8-4-9-21/h7,10,14-15,17H,1-6,8-9,11-13H2,(H,29,30)(H3,23,24,25,26)/t15-,17-,22-/m0/s1.
What are the key properties of (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is sourced from PubChem (CID 59441019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).