3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide

C18H19N5O — CID 66905038

IUPAC3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide
SMILESCN(Cc1cn(C)c2cccnc12)C(=O)C=Cc1ccc(N)nc1
InChIInChI=1S/C18H19N5O/c1-22-11-14(18-15(22)4-3-9-20-18)12-23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-11H,12H2,1-2H3,(H2,19,21)
InChIKeyLGNRWDSLXXZVLR-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.22
Rot. Bonds4

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

3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide (PubChem CID 66905038) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide
PubChem CID66905038
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide
SMILESCN(Cc1cn(C)c2cccnc12)C(=O)C=Cc1ccc(N)nc1
InChIInChI=1S/C18H19N5O/c1-22-11-14(18-15(22)4-3-9-20-18)12-23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-11H,12H2,1-2H3,(H2,19,21)
InChIKeyLGNRWDSLXXZVLR-UHFFFAOYSA-N
XLogP2.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide (CID 66905038) is 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide is CN(Cc1cn(C)c2cccnc12)C(=O)C=Cc1ccc(N)nc1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide?
The InChIKey is LGNRWDSLXXZVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-22-11-14(18-15(22)4-3-9-20-18)12-23(2)17(24)8-6-13-5-7-16(19)21-10-13/h3-11H,12H2,1-2H3,(H2,19,21).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-methyl-N-[(1-methylpyrrolo[3,2-b]pyridin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 66905038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).