8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

C17H25ClFN5O3 — CID 121292405

IUPAC8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOCCOc1c(OC)cc2c(N)nc(N3CCNC[C@@H]3C)nc2c1F.Cl
InChIInChI=1S/C17H24FN5O3.ClH/c1-10-9-20-4-5-23(10)17-21-14-11(16(19)22-17)8-12(25-3)15(13(14)18)26-7-6-24-2;/h8,10,20H,4-7,9H2,1-3H3,(H2,19,21,22);1H/t10-;/m0./s1
InChIKeyFMCAKGIDPRMJIW-PPHPATTJSA-N
MW401.87 g/mol
LogP1.60
Rot. Bonds6

About 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (PubChem CID 121292405) has the molecular formula C17H25ClFN5O3 and a molecular weight of 401.87 g/mol. Its IUPAC name is 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
PubChem CID121292405
Molecular FormulaC17H25ClFN5O3
Molecular Weight401.87 g/mol
Exact Mass401.16
IUPAC Name8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOCCOc1c(OC)cc2c(N)nc(N3CCNC[C@@H]3C)nc2c1F.Cl
InChIInChI=1S/C17H24FN5O3.ClH/c1-10-9-20-4-5-23(10)17-21-14-11(16(19)22-17)8-12(25-3)15(13(14)18)26-7-6-24-2;/h8,10,20H,4-7,9H2,1-3H3,(H2,19,21,22);1H/t10-;/m0./s1
InChIKeyFMCAKGIDPRMJIW-PPHPATTJSA-N
XLogP1.60
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (CID 121292405) is 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is COCCOc1c(OC)cc2c(N)nc(N3CCNC[C@@H]3C)nc2c1F.Cl.
What is the InChIKey of 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The InChIKey is FMCAKGIDPRMJIW-PPHPATTJSA-N. The full InChI is InChI=1S/C17H24FN5O3.ClH/c1-10-9-20-4-5-23(10)17-21-14-11(16(19)22-17)8-12(25-3)15(13(14)18)26-7-6-24-2;/h8,10,20H,4-7,9H2,1-3H3,(H2,19,21,22);1H/t10-;/m0./s1.
What are the key properties of 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 401.87 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 121292405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).