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

C22H31FN6O3 — CID 118046158

IUPAC(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)C4CCCC4)CC3)nc2c(F)c1OC
InChIInChI=1S/C22H31FN6O3/c1-31-16-11-14-19(18(23)20(16)32-2)26-22(27-21(14)25)29-9-7-28(8-10-29)17(30)12-15(24)13-5-3-4-6-13/h11,13,15H,3-10,12,24H2,1-2H3,(H2,25,26,27)/t15-/m1/s1
InChIKeyTVRFCPBMRSVBOI-OAHLLOKOSA-N
MW446.53 g/mol
LogP1.92
Rot. Bonds6

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

(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 118046158) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID118046158
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)C4CCCC4)CC3)nc2c(F)c1OC
InChIInChI=1S/C22H31FN6O3/c1-31-16-11-14-19(18(23)20(16)32-2)26-22(27-21(14)25)29-9-7-28(8-10-29)17(30)12-15(24)13-5-3-4-6-13/h11,13,15H,3-10,12,24H2,1-2H3,(H2,25,26,27)/t15-/m1/s1
InChIKeyTVRFCPBMRSVBOI-OAHLLOKOSA-N
XLogP1.92
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046391
(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
CID 118047178
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
(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
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-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
CID 121292420
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
1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046597
(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
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one (CID 118046158) is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)C4CCCC4)CC3)nc2c(F)c1OC.
What is the InChIKey of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is TVRFCPBMRSVBOI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31FN6O3/c1-31-16-11-14-19(18(23)20(16)32-2)26-22(27-21(14)25)29-9-7-28(8-10-29)17(30)12-15(24)13-5-3-4-6-13/h11,13,15H,3-10,12,24H2,1-2H3,(H2,25,26,27)/t15-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 446.53 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 118046158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).