2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C21H24N6O — CID 145492041

IUPAC2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCC/N=C(/C=C\N)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C21H24N6O/c1-4-24-19(7-8-22)17-12-26-20-15(17)10-14(11-25-20)13-5-6-18(23)16(9-13)21(28)27(2)3/h5-12H,4,22-23H2,1-3H3,(H,25,26)/b8-7-,24-19-
InChIKeySDKUEPWPHMKTIC-XGPGKYJHSA-N
MW376.46 g/mol
LogP2.80
Rot. Bonds5

About 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 145492041) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID145492041
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCC/N=C(/C=C\N)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C21H24N6O/c1-4-24-19(7-8-22)17-12-26-20-15(17)10-14(11-25-20)13-5-6-18(23)16(9-13)21(28)27(2)3/h5-12H,4,22-23H2,1-3H3,(H,25,26)/b8-7-,24-19-
InChIKeySDKUEPWPHMKTIC-XGPGKYJHSA-N
XLogP2.80
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 172556690
2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 135566433
2-amino-5-(3,4-diethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 166629908
2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 143178777
N-acetyl-2-amino-N-(2-methoxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145492215
furan-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 25060286
2-formamido-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700179
4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
CID 146274812
[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone
CID 137490362
[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 145492438
2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700190
(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 172556695

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 145492041) is 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is CC/N=C(/C=C\N)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is SDKUEPWPHMKTIC-XGPGKYJHSA-N. The full InChI is InChI=1S/C21H24N6O/c1-4-24-19(7-8-22)17-12-26-20-15(17)10-14(11-25-20)13-5-6-18(23)16(9-13)21(28)27(2)3/h5-12H,4,22-23H2,1-3H3,(H,25,26)/b8-7-,24-19-.
What are the key properties of 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 376.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145492041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).