N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide

C18H18N6O — CID 122421765

IUPACN-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N(C)C1CN(c2cnc3[nH]cc(-c4cnccn4)c3c2)C1
InChIInChI=1S/C18H18N6O/c1-3-17(25)23(2)13-10-24(11-13)12-6-14-15(8-22-18(14)21-7-12)16-9-19-4-5-20-16/h3-9,13H,1,10-11H2,2H3,(H,21,22)
InChIKeyIWDQVSGSXZWQBE-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.85
Rot. Bonds4

About N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide

N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide (PubChem CID 122421765) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide
PubChem CID122421765
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N(C)C1CN(c2cnc3[nH]cc(-c4cnccn4)c3c2)C1
InChIInChI=1S/C18H18N6O/c1-3-17(25)23(2)13-10-24(11-13)12-6-14-15(8-22-18(14)21-7-12)16-9-19-4-5-20-16/h3-9,13H,1,10-11H2,2H3,(H,21,22)
InChIKeyIWDQVSGSXZWQBE-UHFFFAOYSA-N
XLogP1.85
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.85
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 N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide (CID 122421765) is N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide is C=CC(=O)N(C)C1CN(c2cnc3[nH]cc(-c4cnccn4)c3c2)C1.
What is the InChIKey of N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide?
The InChIKey is IWDQVSGSXZWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-3-17(25)23(2)13-10-24(11-13)12-6-14-15(8-22-18(14)21-7-12)16-9-19-4-5-20-16/h3-9,13H,1,10-11H2,2H3,(H,21,22).
What are the key properties of N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide?
N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 122421765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).