4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C17H17N5O3 — CID 68569057

IUPAC4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C17H17N5O3/c1-10(23)18-7-8-19-15-12-9-13(17(24)25)20-16(12)22-14(21-15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,23)(H,24,25)(H2,19,20,21,22)
InChIKeyDQRWTKVREJCUND-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.87
Rot. Bonds6

About 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68569057) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID68569057
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C17H17N5O3/c1-10(23)18-7-8-19-15-12-9-13(17(24)25)20-16(12)22-14(21-15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,23)(H,24,25)(H2,19,20,21,22)
InChIKeyDQRWTKVREJCUND-UHFFFAOYSA-N
XLogP1.87
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.87
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-carboxamide
CID 70932286
3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
CID 71056150
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-(4-hydroxy-4-propan-2-ylpiperidine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151783
N-[2-[[2-phenyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128538
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-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128293
N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68564749
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-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128330
N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10240029

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 68569057) is 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)O)cc12.
What is the InChIKey of 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DQRWTKVREJCUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-10(23)18-7-8-19-15-12-9-13(17(24)25)20-16(12)22-14(21-15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,23)(H,24,25)(H2,19,20,21,22).
What are the key properties of 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68569057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).