3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

C21H30FN5O2 — CID 10024124

IUPAC3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCCC1(CC)C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C21H30FN5O2/c1-4-21(5-2)9-13(23)10-25(11-21)18-12(3)17-15(8-16(18)22)19(28)27(24)20(29)26(17)14-6-7-14/h8,13-14H,4-7,9-11,23-24H2,1-3H3/t13-/m0/s1
InChIKeyFIJYNABUYTYCTO-ZDUSSCGKSA-N
MW403.50 g/mol
LogP2.00
Rot. Bonds4

About 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 10024124) has the molecular formula C21H30FN5O2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID10024124
Molecular FormulaC21H30FN5O2
Molecular Weight403.50 g/mol
Exact Mass403.24
IUPAC Name3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCCC1(CC)C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C21H30FN5O2/c1-4-21(5-2)9-13(23)10-25(11-21)18-12(3)17-15(8-16(18)22)19(28)27(24)20(29)26(17)14-6-7-14/h8,13-14H,4-7,9-11,23-24H2,1-3H3/t13-/m0/s1
InChIKeyFIJYNABUYTYCTO-ZDUSSCGKSA-N
XLogP2.00
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione with MolForge

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Related Compounds

3-amino-7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10155370
acetonitrile;3-amino-1-cyclopropyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methylquinazoline-2,4-dione
CID 143050424
1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidine-3-carboxylic acid
CID 10140407
3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69076905
3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075492
3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 20792067
3-amino-7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10110878
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 67014144
3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075195
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
CID 69450206
3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 71172283
[2-amino-2-[(3R,4R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]ethyl]urea
CID 69078922

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 10024124) is 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is CCC1(CC)C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is FIJYNABUYTYCTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H30FN5O2/c1-4-21(5-2)9-13(23)10-25(11-21)18-12(3)17-15(8-16(18)22)19(28)27(24)20(29)26(17)14-6-7-14/h8,13-14H,4-7,9-11,23-24H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 403.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(5S)-5-amino-3,3-diethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 10024124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).