3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile

C21H25FN6O3 — CID 58944873

IUPAC3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
SMILESCOc1c(N2CC(C3(NCCC#N)CC3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C21H25FN6O3/c1-31-18-16-14(19(29)28(24)20(30)27(16)13-3-4-13)9-15(22)17(18)26-10-12(11-26)21(5-6-21)25-8-2-7-23/h9,12-13,25H,2-6,8,10-11,24H2,1H3
InChIKeyRWGJKLRDTFRKRU-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.83
Rot. Bonds7

About 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile

3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile (PubChem CID 58944873) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
PubChem CID58944873
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
SMILESCOc1c(N2CC(C3(NCCC#N)CC3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C21H25FN6O3/c1-31-18-16-14(19(29)28(24)20(30)27(16)13-3-4-13)9-15(22)17(18)26-10-12(11-26)21(5-6-21)25-8-2-7-23/h9,12-13,25H,2-6,8,10-11,24H2,1H3
InChIKeyRWGJKLRDTFRKRU-UHFFFAOYSA-N
XLogP0.83
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile?
The IUPAC name of 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile (CID 58944873) is 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile?
The canonical SMILES for 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile is COc1c(N2CC(C3(NCCC#N)CC3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile?
The InChIKey is RWGJKLRDTFRKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-31-18-16-14(19(29)28(24)20(30)27(16)13-3-4-13)9-15(22)17(18)26-10-12(11-26)21(5-6-21)25-8-2-7-23/h9,12-13,25H,2-6,8,10-11,24H2,1H3.
What are the key properties of 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile?
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile has a molecular weight of 428.47 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile is sourced from PubChem (CID 58944873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).