methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate

C21H22N4O4 — CID 134294144

IUPACmethyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CO1
InChIInChI=1S/C21H22N4O4/c1-12-5-3-4-6-14(12)18(26)15-9-22-19-17(15)20(24-11-23-19)25-13-7-8-16(29-10-13)21(27)28-2/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H2,22,23,24,25)/t13-,16+/m1/s1
InChIKeyNIIWHFQHDHBTRW-CJNGLKHVSA-N
MW394.43 g/mol
LogP2.63
Rot. Bonds5

About methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate

methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate (PubChem CID 134294144) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate
PubChem CID134294144
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CO1
InChIInChI=1S/C21H22N4O4/c1-12-5-3-4-6-14(12)18(26)15-9-22-19-17(15)20(24-11-23-19)25-13-7-8-16(29-10-13)21(27)28-2/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H2,22,23,24,25)/t13-,16+/m1/s1
InChIKeyNIIWHFQHDHBTRW-CJNGLKHVSA-N
XLogP2.63
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]sulfamoyl]pyrrolidine-2-carboxylate
CID 90116355
(4-((cis-4-aminocyclohexyl)amino)-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282822
(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282924
N-(((2S,5R)-5-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)methyl)acetamide
CID 134282986
(4-((1-(hydroxymethyl)cyclopentyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134283010
(4-((cis-4-hydroxycyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134283012
(4-((1-(2-methoxyethyl)piperidin-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134283047
N-(3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)benzamide
CID 134283057
2-methoxy-1-(4-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)ethan-1-one
CID 134283063
N-(((2S,5R)-5-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)methyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 134283089
N-(((2S,5R)-5-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)methyl)acetamide
CID 134283132
(2S,5R)-5-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-carboxamide
CID 134283141

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate (CID 134294144) is methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CO1.
What is the InChIKey of methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate?
The InChIKey is NIIWHFQHDHBTRW-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12-5-3-4-6-14(12)18(26)15-9-22-19-17(15)20(24-11-23-19)25-13-7-8-16(29-10-13)21(27)28-2/h3-6,9,11,13,16H,7-8,10H2,1-2H3,(H2,22,23,24,25)/t13-,16+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate?
methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxylate is sourced from PubChem (CID 134294144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).