2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine

C22H23FN4O2 — CID 149016975

IUPAC2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cnc2[nH]cc(-c3ccc(OC4CCOCC4)c(F)c3)c2c1
InChIInChI=1S/C22H23FN4O2/c1-25-11-16(10-24)15-8-18-19(13-27-22(18)26-12-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7,24H2,1H3,(H,26,27)/b16-10?,25-11+
InChIKeyAPELTBSWPRFSPV-KZUQARSSSA-N
MW394.45 g/mol
LogP3.93
Rot. Bonds5

About 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine

2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 149016975) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID149016975
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cnc2[nH]cc(-c3ccc(OC4CCOCC4)c(F)c3)c2c1
InChIInChI=1S/C22H23FN4O2/c1-25-11-16(10-24)15-8-18-19(13-27-22(18)26-12-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7,24H2,1H3,(H,26,27)/b16-10?,25-11+
InChIKeyAPELTBSWPRFSPV-KZUQARSSSA-N
XLogP3.93
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 72944581
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533
5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123302983
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
CID 154322024
5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123475872
2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944579
(Z)-2-[1-(4-methoxycyclohexyl)-3H-pyrrolo[2,3-c]isoquinolin-8-yl]-3-methyliminoprop-1-en-1-amine
CID 168926633
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72943216
5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569844
2-[3-fluoro-4-(oxan-4-yloxy)phenyl]propan-2-amine
CID 117386204
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 76663370

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine (CID 149016975) is 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=CN)c1cnc2[nH]cc(-c3ccc(OC4CCOCC4)c(F)c3)c2c1.
What is the InChIKey of 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is APELTBSWPRFSPV-KZUQARSSSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-25-11-16(10-24)15-8-18-19(13-27-22(18)26-12-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7,24H2,1H3,(H,26,27)/b16-10?,25-11+.
What are the key properties of 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine?
2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 394.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 149016975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).