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

C28H27N7O2 — CID 59128538

IUPACN-[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
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12
InChIInChI=1S/C28H27N7O2/c1-17(36)29-12-13-30-26-21-15-23(32-27(21)34-25(33-26)18-7-3-2-4-8-18)28(37)35-14-11-20-19-9-5-6-10-22(19)31-24(20)16-35/h2-10,15,31H,11-14,16H2,1H3,(H,29,36)(H2,30,32,33,34)
InChIKeyIUJGDQZEQDRDQP-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.85
Rot. Bonds6

About 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

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 (PubChem CID 59128538) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59128538
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC NameN-[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
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12
InChIInChI=1S/C28H27N7O2/c1-17(36)29-12-13-30-26-21-15-23(32-27(21)34-25(33-26)18-7-3-2-4-8-18)28(37)35-14-11-20-19-9-5-6-10-22(19)31-24(20)16-35/h2-10,15,31H,11-14,16H2,1H3,(H,29,36)(H2,30,32,33,34)
InChIKeyIUJGDQZEQDRDQP-UHFFFAOYSA-N
XLogP3.85
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
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-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128439
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-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide
CID 142667946
N-[2-[[2-phenyl-6-(4-phenylmethoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128294
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70932286
N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128301
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-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128330
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12.
What is the InChIKey of 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?
The InChIKey is IUJGDQZEQDRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-17(36)29-12-13-30-26-21-15-23(32-27(21)34-25(33-26)18-7-3-2-4-8-18)28(37)35-14-11-20-19-9-5-6-10-22(19)31-24(20)16-35/h2-10,15,31H,11-14,16H2,1H3,(H,29,36)(H2,30,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 493.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59128538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).