2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide

C24H22N6O2 — CID 145491658

IUPAC2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)c1cncc(-c2cnc3[nH]cc(C(/C=C\N)=N/c4ccccc4)c3c2)c1
InChIInChI=1S/C24H22N6O2/c1-26-24(32)22(31)17-9-15(11-27-12-17)16-10-19-20(14-29-23(19)28-13-16)21(7-8-25)30-18-5-3-2-4-6-18/h2-14,22,31H,25H2,1H3,(H,26,32)(H,28,29)/b8-7-,30-21+
InChIKeyUJGQCRUCHJGYAQ-DKTFGMHRSA-N
MW426.48 g/mol
LogP3.00
Rot. Bonds6

About 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide

2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide (PubChem CID 145491658) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide
PubChem CID145491658
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)c1cncc(-c2cnc3[nH]cc(C(/C=C\N)=N/c4ccccc4)c3c2)c1
InChIInChI=1S/C24H22N6O2/c1-26-24(32)22(31)17-9-15(11-27-12-17)16-10-19-20(14-29-23(19)28-13-16)21(7-8-25)30-18-5-3-2-4-6-18/h2-14,22,31H,25H2,1H3,(H,26,32)(H,28,29)/b8-7-,30-21+
InChIKeyUJGQCRUCHJGYAQ-DKTFGMHRSA-N
XLogP3.00
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide with MolForge

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Related Compounds

2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155135104
US10799507, Example 12
CID 135289831
US10799507, Example 7
CID 135289834
US10799507, Example 149
CID 148813371
US10799507, Example 9
CID 153308867
US10799507, Example 6
CID 153308914
(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 134138526
2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one
CID 162655430
1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide
CID 59362513
2-Hydroxy-N-[5-(7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-pyridin-3-yl]-2-phenyl-acetamide
CID 70817712
US10799507, Example 38
CID 135289835
US10799507, Example 46
CID 135289838

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide?
The IUPAC name of 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide (CID 145491658) is 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide is CNC(=O)C(O)c1cncc(-c2cnc3[nH]cc(C(/C=C\N)=N/c4ccccc4)c3c2)c1.
What is the InChIKey of 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide?
The InChIKey is UJGQCRUCHJGYAQ-DKTFGMHRSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-26-24(32)22(31)17-9-15(11-27-12-17)16-10-19-20(14-29-23(19)28-13-16)21(7-8-25)30-18-5-3-2-4-6-18/h2-14,22,31H,25H2,1H3,(H,26,32)(H,28,29)/b8-7-,30-21+.
What are the key properties of 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide?
2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide has a molecular weight of 426.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[C-[(Z)-2-aminoethenyl]-N-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 145491658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).