3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C17H22FN5O4 — CID 10271056

IUPAC3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(N)C(OC)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C17H22FN5O4/c1-26-12-7-21(6-11(12)19)14-10(18)5-9-13(15(14)27-2)22(8-3-4-8)17(25)23(20)16(9)24/h5,8,11-12H,3-4,6-7,19-20H2,1-2H3
InChIKeyLMKZWBWISAEVOS-UHFFFAOYSA-N
MW379.39 g/mol
LogP-0.48
Rot. Bonds4

About 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 10271056) has the molecular formula C17H22FN5O4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID10271056
Molecular FormulaC17H22FN5O4
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC Name3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(N)C(OC)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C17H22FN5O4/c1-26-12-7-21(6-11(12)19)14-10(18)5-9-13(15(14)27-2)22(8-3-4-8)17(25)23(20)16(9)24/h5,8,11-12H,3-4,6-7,19-20H2,1-2H3
InChIKeyLMKZWBWISAEVOS-UHFFFAOYSA-N
XLogP-0.48
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione with MolForge

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Related Compounds

3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864
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)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10199584
3-amino-1-cyclopropyl-6-fluoro-7-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11417586
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69073160
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
CID 58944873
tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 69074700
tert-butyl N-[2-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 58944933
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
CID 22633032
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 67013818
[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
CID 69073896

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 10271056) is 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CC(N)C(OC)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is LMKZWBWISAEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O4/c1-26-12-7-21(6-11(12)19)14-10(18)5-9-13(15(14)27-2)22(8-3-4-8)17(25)23(20)16(9)24/h5,8,11-12H,3-4,6-7,19-20H2,1-2H3.
What are the key properties of 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 379.39 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 10271056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).