N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide

C18H29N5O4 — CID 137343901

IUPACN-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(N)nc3)CC2)[C@H]1O
InChIInChI=1S/C18H29N5O4/c1-17(22-14(24)12-26-2)5-8-27-18(15(17)25)3-6-23(7-4-18)11-13-9-20-16(19)21-10-13/h9-10,15,25H,3-8,11-12H2,1-2H3,(H,22,24)(H2,19,20,21)/t15-,17+/m0/s1
InChIKeyOTSJQALJDXKYQM-DOTOQJQBSA-N
MW379.46 g/mol
LogP-0.30
Rot. Bonds5

About N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide

N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide (PubChem CID 137343901) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide
PubChem CID137343901
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC NameN-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(N)nc3)CC2)[C@H]1O
InChIInChI=1S/C18H29N5O4/c1-17(22-14(24)12-26-2)5-8-27-18(15(17)25)3-6-23(7-4-18)11-13-9-20-16(19)21-10-13/h9-10,15,25H,3-8,11-12H2,1-2H3,(H,22,24)(H2,19,20,21)/t15-,17+/m0/s1
InChIKeyOTSJQALJDXKYQM-DOTOQJQBSA-N
XLogP-0.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(dimethylamino)-N-[rel-(4S,5R)-9-(5-fluoro-4-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]acetamide diformate
CID 168466995
9-(2-Amino-5-methylpyrimidin-4-YL)-1-oxa-9-azaspiro[5.5]undecan-5-OL
CID 72840972
9-{[2-(Isopropylamino)-5-pyrimidinyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72881762
N-{5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-pyrimidinyl}-N-methylglycine
CID 72888274
9-[(2-Morpholin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 74235685
(5R)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128924
(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128925
2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
CID 97131642
2-[[5-[[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
CID 97131643
(5R)-9-(2-amino-5-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97187450
(5S)-9-(2-amino-5-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97187451

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide (CID 137343901) is N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide is COCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(N)nc3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide?
The InChIKey is OTSJQALJDXKYQM-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-17(22-14(24)12-26-2)5-8-27-18(15(17)25)3-6-23(7-4-18)11-13-9-20-16(19)21-10-13/h9-10,15,25H,3-8,11-12H2,1-2H3,(H,22,24)(H2,19,20,21)/t15-,17+/m0/s1.
What are the key properties of N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide?
N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide has a molecular weight of 379.46 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-[(2-aminopyrimidin-5-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 137343901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).