N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide

C21H22ClN5O3 — CID 134282986

IUPACN-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1
InChIInChI=1S/C21H22ClN5O3/c1-12(28)23-8-14-7-6-13(10-30-14)27-21-18-16(9-24-20(18)25-11-26-21)19(29)15-4-2-3-5-17(15)22/h2-5,9,11,13-14H,6-8,10H2,1H3,(H,23,28)(H2,24,25,26,27)/t13-,14+/m1/s1
InChIKeyHLPDCXOLHVSFMF-KGLIPLIRSA-N
MW427.89 g/mol
LogP2.94
Rot. Bonds6

About N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide

N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide (PubChem CID 134282986) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide
PubChem CID134282986
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1
InChIInChI=1S/C21H22ClN5O3/c1-12(28)23-8-14-7-6-13(10-30-14)27-21-18-16(9-24-20(18)25-11-26-21)19(29)15-4-2-3-5-17(15)22/h2-5,9,11,13-14H,6-8,10H2,1H3,(H,23,28)(H2,24,25,26,27)/t13-,14+/m1/s1
InChIKeyHLPDCXOLHVSFMF-KGLIPLIRSA-N
XLogP2.94
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 127053800
2-(4-chlorophenyl)-N-[5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylcarbonyl)pyridin-3-yl]acetamide
CID 70817645
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 169551913
N-((S)-1-((2S,5R)-5-((5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)ethyl)acetamide
CID 134283316
(2-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183106
3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 122183122
1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122183173
2-(4-chlorophenyl)-N-[2-oxo-5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)piperidin-3-yl]acetamide
CID 90684021
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide (CID 134282986) is N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CO1.
What is the InChIKey of N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?
The InChIKey is HLPDCXOLHVSFMF-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12(28)23-8-14-7-6-13(10-30-14)27-21-18-16(9-24-20(18)25-11-26-21)19(29)15-4-2-3-5-17(15)22/h2-5,9,11,13-14H,6-8,10H2,1H3,(H,23,28)(H2,24,25,26,27)/t13-,14+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide?
N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide has a molecular weight of 427.89 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]acetamide is sourced from PubChem (CID 134282986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).