3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid

C19H21N5O3 — CID 71056150

IUPAC3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(CCC(=O)O)cc12
InChIInChI=1S/C19H21N5O3/c1-12(25)20-9-10-21-18-15-11-14(7-8-16(26)27)22-19(15)24-17(23-18)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24)
InChIKeyYCCLJRQCSGISAE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.19
Rot. Bonds8

About 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid

3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid (PubChem CID 71056150) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
PubChem CID71056150
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(CCC(=O)O)cc12
InChIInChI=1S/C19H21N5O3/c1-12(25)20-9-10-21-18-15-11-14(7-8-16(26)27)22-19(15)24-17(23-18)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24)
InChIKeyYCCLJRQCSGISAE-UHFFFAOYSA-N
XLogP2.19
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70932286
N-[2-[[6-[(3-methoxyphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151235
N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128368
N-[2-[[2-phenyl-6-(pyridin-3-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128485
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128439
N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide
CID 142667946
N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259195
N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128400
N-[2-[[2-phenyl-6-(4-phenylmethoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128294
N-[2-[[6-(4-hydroxy-4-propan-2-ylpiperidine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151783

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid (CID 71056150) is 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(CCC(=O)O)cc12.
What is the InChIKey of 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid?
The InChIKey is YCCLJRQCSGISAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(25)20-9-10-21-18-15-11-14(7-8-16(26)27)22-19(15)24-17(23-18)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24).
What are the key properties of 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid?
3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 71056150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).