N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C17H27N5O4 — CID 166621741

IUPACN-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1cc(N2CCC3(CC2)OCC[C@](C)(NC(C)=O)[C@H]3O)nc(N)n1
InChIInChI=1S/C17H27N5O4/c1-11(23)21-16(2)6-9-26-17(14(16)24)4-7-22(8-5-17)12-10-13(25-3)20-15(18)19-12/h10,14,24H,4-9H2,1-3H3,(H,21,23)(H2,18,19,20)/t14-,16+/m1/s1
InChIKeyRACGRVKETNTOCZ-ZBFHGGJFSA-N
MW365.43 g/mol
LogP0.08
Rot. Bonds3

About N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 166621741) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID166621741
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC NameN-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1cc(N2CCC3(CC2)OCC[C@](C)(NC(C)=O)[C@H]3O)nc(N)n1
InChIInChI=1S/C17H27N5O4/c1-11(23)21-16(2)6-9-26-17(14(16)24)4-7-22(8-5-17)12-10-13(25-3)20-15(18)19-12/h10,14,24H,4-9H2,1-3H3,(H,21,23)(H2,18,19,20)/t14-,16+/m1/s1
InChIKeyRACGRVKETNTOCZ-ZBFHGGJFSA-N
XLogP0.08
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-(4,6-Dimethoxypyrimidin-2-YL)-1-oxa-9-azaspiro[5.5]undecan-5-OL
CID 72893430
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 156818392
N-[rel-(4R,5S)-9-(5-fluoro-4-methoxy-2-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]propanamide
CID 137338886
N-[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 172680677
(5R)-9-(4,6-dimethoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97199554
(5S)-9-(4,6-dimethoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97199555
rel-(4R,5S)-9-(2-amino-6-methoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135100062
rel-(4R,5S)-9-(2-amino-6-isopropoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135114315
N-[rel-(4R,5S)-9-(6-amino-4-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-ethoxyacetamide
CID 137337255
N-[rel-(3R,4S)-9-(2,6-dimethoxy-4-pyrimidinyl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-(methylthio)acetamide
CID 137338440
N-{rel-(4R,5S)-9-[6-amino-2-(1-pyrrolidinyl)-4-pyrimidinyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl}propanamide
CID 137339623
rel-(4R,5S)-9-(2,6-dimethoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 137340075

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 166621741) is N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is COc1cc(N2CCC3(CC2)OCC[C@](C)(NC(C)=O)[C@H]3O)nc(N)n1.
What is the InChIKey of N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is RACGRVKETNTOCZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-11(23)21-16(2)6-9-26-17(14(16)24)4-7-22(8-5-17)12-10-13(25-3)20-15(18)19-12/h10,14,24H,4-9H2,1-3H3,(H,21,23)(H2,18,19,20)/t14-,16+/m1/s1.
What are the key properties of N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-(2-amino-6-methoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 166621741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).