N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C23H22ClN5O3 — CID 11690975

IUPACN-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2c1c(-c1ccccc1)cn2COCCO)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O3/c24-17-6-8-18(9-7-17)28-20(31)12-25-22-21-19(16-4-2-1-3-5-16)13-29(15-32-11-10-30)23(21)27-14-26-22/h1-9,13-14,30H,10-12,15H2,(H,28,31)(H,25,26,27)
InChIKeyNLFIFGCVOKASAT-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.77
Rot. Bonds9

About N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 11690975) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID11690975
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2c1c(-c1ccccc1)cn2COCCO)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O3/c24-17-6-8-18(9-7-17)28-20(31)12-25-22-21-19(16-4-2-1-3-5-16)13-29(15-32-11-10-30)23(21)27-14-26-22/h1-9,13-14,30H,10-12,15H2,(H,28,31)(H,25,26,27)
InChIKeyNLFIFGCVOKASAT-UHFFFAOYSA-N
XLogP3.77
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 11690975) is N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is O=C(CNc1ncnc2c1c(-c1ccccc1)cn2COCCO)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is NLFIFGCVOKASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-17-6-8-18(9-7-17)28-20(31)12-25-22-21-19(16-4-2-1-3-5-16)13-29(15-32-11-10-30)23(21)27-14-26-22/h1-9,13-14,30H,10-12,15H2,(H,28,31)(H,25,26,27).
What are the key properties of N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 451.91 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[7-(2-hydroxyethoxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 11690975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).