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

C21H26FN5O3 — CID 69447195

IUPAC3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
SMILESCOc1c(N2CCC(C)(CNCCC#N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C21H26FN5O3/c1-21(11-24-8-3-7-23)6-9-26(12-21)17-15(22)10-14-16(18(17)30-2)27(13-4-5-13)20(29)25-19(14)28/h10,13,24H,3-6,8-9,11-12H2,1-2H3,(H,25,28,29)
InChIKeyQFANVXKHZLLASV-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.89
Rot. Bonds7

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

3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile (PubChem CID 69447195) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
PubChem CID69447195
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
SMILESCOc1c(N2CCC(C)(CNCCC#N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C21H26FN5O3/c1-21(11-24-8-3-7-23)6-9-26(12-21)17-15(22)10-14-16(18(17)30-2)27(13-4-5-13)20(29)25-19(14)28/h10,13,24H,3-6,8-9,11-12H2,1-2H3,(H,25,28,29)
InChIKeyQFANVXKHZLLASV-UHFFFAOYSA-N
XLogP1.89
TPSA103.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile?
The IUPAC name of 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile (CID 69447195) is 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile?
The canonical SMILES for 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile is COc1c(N2CCC(C)(CNCCC#N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile?
The InChIKey is QFANVXKHZLLASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-21(11-24-8-3-7-23)6-9-26(12-21)17-15(22)10-14-16(18(17)30-2)27(13-4-5-13)20(29)25-19(14)28/h10,13,24H,3-6,8-9,11-12H2,1-2H3,(H,25,28,29).
What are the key properties of 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile?
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile has a molecular weight of 415.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile is sourced from PubChem (CID 69447195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).