(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C22H13F2N5O — CID 89103743

IUPAC(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5ncncc5c4)cc23)c1F
InChIInChI=1S/C22H13F2N5O/c23-16-2-3-17(25)20(24)19(16)21(30)15-9-28-22-14(15)6-12(8-27-22)11-1-4-18-13(5-11)7-26-10-29-18/h1-10H,25H2,(H,27,28)
InChIKeyVGFQAHBAALMWAX-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.26
Rot. Bonds3

About (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 89103743) has the molecular formula C22H13F2N5O and a molecular weight of 401.38 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID89103743
Molecular FormulaC22H13F2N5O
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5ncncc5c4)cc23)c1F
InChIInChI=1S/C22H13F2N5O/c23-16-2-3-17(25)20(24)19(16)21(30)15-9-28-22-14(15)6-12(8-27-22)11-1-4-18-13(5-11)7-26-10-29-18/h1-10H,25H2,(H,27,28)
InChIKeyVGFQAHBAALMWAX-UHFFFAOYSA-N
XLogP4.26
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68750642
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 89103779
(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755325
(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68749376
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 123739734
(3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid
CID 159155668
(2,6-difluorophenyl)-(5-quinolin-7-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 141301511

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 89103743) is (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5ncncc5c4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is VGFQAHBAALMWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N5O/c23-16-2-3-17(25)20(24)19(16)21(30)15-9-28-22-14(15)6-12(8-27-22)11-1-4-18-13(5-11)7-26-10-29-18/h1-10H,25H2,(H,27,28).
What are the key properties of (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 401.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 89103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).