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

C22H29FN6O2 — CID 69450206

IUPAC3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
SMILESCc1c(N2CCC(C)(CN(C)CCC#N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C22H29FN6O2/c1-14-18-16(20(30)29(25)21(31)28(18)15-5-6-15)11-17(23)19(14)27-10-7-22(2,13-27)12-26(3)9-4-8-24/h11,15H,4-7,9-10,12-13,25H2,1-3H3
InChIKeyLVFFDYJNJVTRCF-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.72
Rot. Bonds6

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

3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile (PubChem CID 69450206) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
PubChem CID69450206
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
SMILESCc1c(N2CCC(C)(CN(C)CCC#N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C22H29FN6O2/c1-14-18-16(20(30)29(25)21(31)28(18)15-5-6-15)11-17(23)19(14)27-10-7-22(2,13-27)12-26(3)9-4-8-24/h11,15H,4-7,9-10,12-13,25H2,1-3H3
InChIKeyLVFFDYJNJVTRCF-UHFFFAOYSA-N
XLogP1.72
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile (CID 69450206) is 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile is Cc1c(N2CCC(C)(CN(C)CCC#N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile?
The InChIKey is LVFFDYJNJVTRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14-18-16(20(30)29(25)21(31)28(18)15-5-6-15)11-17(23)19(14)27-10-7-22(2,13-27)12-26(3)9-4-8-24/h11,15H,4-7,9-10,12-13,25H2,1-3H3.
What are the key properties of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile?
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile has a molecular weight of 428.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 69450206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).