1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride

C21H30ClFN6O3 — CID 121292420

IUPAC1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCN4)C[C@@H]3C)nc2c(F)c1OC.Cl
InChIInChI=1S/C21H29FN6O3.ClH/c1-12-11-27(16(29)9-13-5-4-6-24-13)7-8-28(12)21-25-18-14(20(23)26-21)10-15(30-2)19(31-3)17(18)22;/h10,12-13,24H,4-9,11H2,1-3H3,(H2,23,25,26);1H/t12-,13-;/m0./s1
InChIKeyRKSNGBIPNHPNNE-QNTKWALQSA-N
MW468.96 g/mol
LogP1.97
Rot. Bonds5

About 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride

1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride (PubChem CID 121292420) has the molecular formula C21H30ClFN6O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
PubChem CID121292420
Molecular FormulaC21H30ClFN6O3
Molecular Weight468.96 g/mol
Exact Mass468.21
IUPAC Name1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCN4)C[C@@H]3C)nc2c(F)c1OC.Cl
InChIInChI=1S/C21H29FN6O3.ClH/c1-12-11-27(16(29)9-13-5-4-6-24-13)7-8-28(12)21-25-18-14(20(23)26-21)10-15(30-2)19(31-3)17(18)22;/h10,12-13,24H,4-9,11H2,1-3H3,(H2,23,25,26);1H/t12-,13-;/m0./s1
InChIKeyRKSNGBIPNHPNNE-QNTKWALQSA-N
XLogP1.97
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?
The IUPAC name of 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) is 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCN4)C[C@@H]3C)nc2c(F)c1OC.Cl.
What is the InChIKey of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?
The InChIKey is RKSNGBIPNHPNNE-QNTKWALQSA-N. The full InChI is InChI=1S/C21H29FN6O3.ClH/c1-12-11-27(16(29)9-13-5-4-6-24-13)7-8-28(12)21-25-18-14(20(23)26-21)10-15(30-2)19(31-3)17(18)22;/h10,12-13,24H,4-9,11H2,1-3H3,(H2,23,25,26);1H/t12-,13-;/m0./s1.
What are the key properties of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride?
1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride has a molecular weight of 468.96 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 121292420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).