1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one

C20H24FN5O3 — CID 121292525

IUPAC1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one
SMILESCOc1cc2nc(N3CCN(CC(=O)C=C4CC4)CC3)nc(N)c2c(F)c1OC
InChIInChI=1S/C20H24FN5O3/c1-28-15-10-14-16(17(21)18(15)29-2)19(22)24-20(23-14)26-7-5-25(6-8-26)11-13(27)9-12-3-4-12/h9-10H,3-8,11H2,1-2H3,(H2,22,23,24)
InChIKeyBSTLCYHXAMMTEJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.78
Rot. Bonds6

About 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one

1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one (PubChem CID 121292525) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one.

Molecular Properties

Compound Name1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one
PubChem CID121292525
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one
SMILESCOc1cc2nc(N3CCN(CC(=O)C=C4CC4)CC3)nc(N)c2c(F)c1OC
InChIInChI=1S/C20H24FN5O3/c1-28-15-10-14-16(17(21)18(15)29-2)19(22)24-20(23-14)26-7-5-25(6-8-26)11-13(27)9-12-3-4-12/h9-10H,3-8,11H2,1-2H3,(H2,22,23,24)
InChIKeyBSTLCYHXAMMTEJ-UHFFFAOYSA-N
XLogP1.78
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one with MolForge

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Related Compounds

4-(4-amino-5-hydroxy-6,7-dimethoxyquinazolin-2-yl)-N-cycloheptylpiperazine-1-carboxamide
CID 135984393
[4-(4-amino-5-cyclobutyloxy-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 18470658
2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133453712
CID 163462957
CID 163462957
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046391
ethyl N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-methylcarbamate
CID 3049505
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 118046158
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
CID 15942777
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one?
The IUPAC name of 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one (CID 121292525) is 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one.
What is the SMILES notation for 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one?
The canonical SMILES for 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one is COc1cc2nc(N3CCN(CC(=O)C=C4CC4)CC3)nc(N)c2c(F)c1OC.
What is the InChIKey of 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one?
The InChIKey is BSTLCYHXAMMTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-28-15-10-14-16(17(21)18(15)29-2)19(22)24-20(23-14)26-7-5-25(6-8-26)11-13(27)9-12-3-4-12/h9-10H,3-8,11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one?
1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one has a molecular weight of 401.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopropylidenepropan-2-one is sourced from PubChem (CID 121292525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).