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

C19H18ClN5O3 — CID 134283141

IUPAC(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1
InChIInChI=1S/C19H18ClN5O3/c20-13-4-2-1-3-11(13)16(26)12-7-22-18-15(12)19(24-9-23-18)25-10-5-6-14(17(21)27)28-8-10/h1-4,7,9-10,14H,5-6,8H2,(H2,21,27)(H2,22,23,24,25)/t10-,14+/m1/s1
InChIKeyJEESVGPXXTXSHJ-YGRLFVJLSA-N
MW399.84 g/mol
LogP2.29
Rot. Bonds5

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

(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide (PubChem CID 134283141) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
PubChem CID134283141
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1
InChIInChI=1S/C19H18ClN5O3/c20-13-4-2-1-3-11(13)16(26)12-7-22-18-15(12)19(24-9-23-18)25-10-5-6-14(17(21)27)28-8-10/h1-4,7,9-10,14H,5-6,8H2,(H2,21,27)(H2,22,23,24,25)/t10-,14+/m1/s1
InChIKeyJEESVGPXXTXSHJ-YGRLFVJLSA-N
XLogP2.29
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)tetrahydrofuran-2-carboxamide
CID 134282770
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d] pyrimidine-5-carbonyl)phenyl) benzamide
CID 134282787
(2-chlorophenyl)(4-((trans-4-hydroxy-4-(methoxymethyl)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134282805
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-1-hydroxycyclopropane-1-carboxamide
CID 134282810
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)propionamide
CID 134282816
N-((1S,3R)-3-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclopentyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 134282841
(2-chlorophenyl)(4-((cis-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134282842
(2-chloro-4-(phenylamino)phenyl) (4-(((3R,6S)-6-(hydroxymethyl) tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl) methanone
CID 134282854
(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)((3S,5R)-3,5-dimethylpiperazin-1-yl)methanone
CID 134282856
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 134282868
(R)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-hydroxypropanamide
CID 134282870
cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexane-1-carboxamide
CID 134282877

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide (CID 134283141) is (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide is NC(=O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1.
What is the InChIKey of (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?
The InChIKey is JEESVGPXXTXSHJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c20-13-4-2-1-3-11(13)16(26)12-7-22-18-15(12)19(24-9-23-18)25-10-5-6-14(17(21)27)28-8-10/h1-4,7,9-10,14H,5-6,8H2,(H2,21,27)(H2,22,23,24,25)/t10-,14+/m1/s1.
What are the key properties of (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?
(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide is sourced from PubChem (CID 134283141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).