(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide

C18H19N5O — CID 66780654

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
SMILESCC(c1c[nH]c2ncccc12)N(C)C(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C18H19N5O/c1-12(15-11-22-18-14(15)4-3-9-20-18)23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-12H,1-2H3,(H2,19,21)(H,20,22)/b8-6+
InChIKeyVYDFHVOFKPYZCC-SOFGYWHQSA-N
MW321.38 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide (PubChem CID 66780654) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
PubChem CID66780654
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
SMILESCC(c1c[nH]c2ncccc12)N(C)C(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C18H19N5O/c1-12(15-11-22-18-14(15)4-3-9-20-18)23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-12H,1-2H3,(H2,19,21)(H,20,22)/b8-6+
InChIKeyVYDFHVOFKPYZCC-SOFGYWHQSA-N
XLogP2.77
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide (CID 66780654) is (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide is CC(c1c[nH]c2ncccc12)N(C)C(=O)/C=C/c1ccc(N)nc1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The InChIKey is VYDFHVOFKPYZCC-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12(15-11-22-18-14(15)4-3-9-20-18)23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-12H,1-2H3,(H2,19,21)(H,20,22)/b8-6+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 66780654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).