1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone

C21H29FN6O3 — CID 118046391

IUPAC1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)CC3)nc2c(F)c1OC
InChIInChI=1S/C21H29FN6O3/c1-30-15-11-14-18(17(22)19(15)31-2)25-21(26-20(14)23)28-8-6-27(7-9-28)16(29)10-13-4-3-5-24-12-13/h11,13,24H,3-10,12H2,1-2H3,(H2,23,25,26)/t13-/m0/s1
InChIKeyUVZKOIWZCALZHW-ZDUSSCGKSA-N
MW432.50 g/mol
LogP1.41
Rot. Bonds5

About 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone (PubChem CID 118046391) has the molecular formula C21H29FN6O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
PubChem CID118046391
Molecular FormulaC21H29FN6O3
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)CC3)nc2c(F)c1OC
InChIInChI=1S/C21H29FN6O3/c1-30-15-11-14-18(17(22)19(15)31-2)25-21(26-20(14)23)28-8-6-27(7-9-28)16(29)10-13-4-3-5-24-12-13/h11,13,24H,3-10,12H2,1-2H3,(H2,23,25,26)/t13-/m0/s1
InChIKeyUVZKOIWZCALZHW-ZDUSSCGKSA-N
XLogP1.41
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046597
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 118046158
1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
CID 121292420
(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
CID 118047178
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
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
8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 121292405
(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one
CID 118053453
bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
CID 70479861
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone (CID 118046391) is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)CC3)nc2c(F)c1OC.
What is the InChIKey of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?
The InChIKey is UVZKOIWZCALZHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29FN6O3/c1-30-15-11-14-18(17(22)19(15)31-2)25-21(26-20(14)23)28-8-6-27(7-9-28)16(29)10-13-4-3-5-24-12-13/h11,13,24H,3-10,12H2,1-2H3,(H2,23,25,26)/t13-/m0/s1.
What are the key properties of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone has a molecular weight of 432.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone is sourced from PubChem (CID 118046391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).