1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol

C21H28BrFN4OS — CID 172596279

IUPAC1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(SCC)nc(N3CCCC(O)C3)c2\1
InChIInChI=1S/C21H28BrFN4OS/c1-5-12(4)24-18-14(6-2)15-19(17(23)16(18)22)25-21(29-7-3)26-20(15)27-10-8-9-13(28)11-27/h6,12-13,28H,5,7-11H2,1-4H3/b14-6-,24-18-
InChIKeyCCLGRHKLVZXYQI-MJKZGTACSA-N
MW483.45 g/mol
LogP5.24
Rot. Bonds5

About 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol

1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol (PubChem CID 172596279) has the molecular formula C21H28BrFN4OS and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
PubChem CID172596279
Molecular FormulaC21H28BrFN4OS
Molecular Weight483.45 g/mol
Exact Mass482.12
IUPAC Name1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(SCC)nc(N3CCCC(O)C3)c2\1
InChIInChI=1S/C21H28BrFN4OS/c1-5-12(4)24-18-14(6-2)15-19(17(23)16(18)22)25-21(29-7-3)26-20(15)27-10-8-9-13(28)11-27/h6,12-13,28H,5,7-11H2,1-4H3/b14-6-,24-18-
InChIKeyCCLGRHKLVZXYQI-MJKZGTACSA-N
XLogP5.24
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596578
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine
CID 172596053
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane
CID 172596136
1-(6-Bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
CID 172596287
1-[6-Bromo-3-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
CID 172596293
1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]piperidin-3-ol
CID 172596590
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol
CID 172596137

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol (CID 172596279) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol is C/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(SCC)nc(N3CCCC(O)C3)c2\1.
What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol?
The InChIKey is CCLGRHKLVZXYQI-MJKZGTACSA-N. The full InChI is InChI=1S/C21H28BrFN4OS/c1-5-12(4)24-18-14(6-2)15-19(17(23)16(18)22)25-21(29-7-3)26-20(15)27-10-8-9-13(28)11-27/h6,12-13,28H,5,7-11H2,1-4H3/b14-6-,24-18-.
What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol?
1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol has a molecular weight of 483.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 172596279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).