3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one

C23H25F3N6O3 — CID 72709112

IUPAC3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)CC(N)c4ccc(F)cc4F)CC3)nc2c(F)c1OC
InChIInChI=1S/C23H25F3N6O3/c1-34-17-10-14-20(19(26)21(17)35-2)29-23(30-22(14)28)32-7-5-31(6-8-32)18(33)11-16(27)13-4-3-12(24)9-15(13)25/h3-4,9-10,16H,5-8,11,27H2,1-2H3,(H2,28,29,30)
InChIKeySISLNOOZLYITDB-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.39
Rot. Bonds6

About 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one

3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one (PubChem CID 72709112) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
PubChem CID72709112
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)CC(N)c4ccc(F)cc4F)CC3)nc2c(F)c1OC
InChIInChI=1S/C23H25F3N6O3/c1-34-17-10-14-20(19(26)21(17)35-2)29-23(30-22(14)28)32-7-5-31(6-8-32)18(33)11-16(27)13-4-3-12(24)9-15(13)25/h3-4,9-10,16H,5-8,11,27H2,1-2H3,(H2,28,29,30)
InChIKeySISLNOOZLYITDB-UHFFFAOYSA-N
XLogP2.39
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
CID 118047178
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 118046158
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
CID 72709860
(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one
CID 118053485
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one
CID 123797898
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046391
(3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one
CID 118046301
4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile
CID 118046083
4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride
CID 118046085
(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
CID 138595783
4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
CID 138595716
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one (CID 72709112) is 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)CC(N)c4ccc(F)cc4F)CC3)nc2c(F)c1OC.
What is the InChIKey of 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The InChIKey is SISLNOOZLYITDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-34-17-10-14-20(19(26)21(17)35-2)29-23(30-22(14)28)32-7-5-31(6-8-32)18(33)11-16(27)13-4-3-12(24)9-15(13)25/h3-4,9-10,16H,5-8,11,27H2,1-2H3,(H2,28,29,30).
What are the key properties of 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one has a molecular weight of 490.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 72709112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).