[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane

C32H53BrN4O2S — CID 172596359

IUPAC[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCC(CO)CC3)c2\1.S
InChIInChI=1S/C32H51BrN4O2.H2S/c1-7-11-13-17-32(6,16-12-8-2)22-39-31-35-27-20-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-18-14-24(21-38)15-19-37;/h10,20,23-24,38H,7-9,11-19,21-22H2,1-6H3;1H2/b25-10-,34-29-;
InChIKeyARTHWHUOAPERSV-CVMBCCODSA-N
MW637.77 g/mol
LogP8.35
Rot. Bonds14

About [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane

[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane (PubChem CID 172596359) has the molecular formula C32H53BrN4O2S and a molecular weight of 637.77 g/mol. Its IUPAC name is [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane.

Molecular Properties

Compound Name[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane
PubChem CID172596359
Molecular FormulaC32H53BrN4O2S
Molecular Weight637.77 g/mol
Exact Mass636.31
IUPAC Name[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCC(CO)CC3)c2\1.S
InChIInChI=1S/C32H51BrN4O2.H2S/c1-7-11-13-17-32(6,16-12-8-2)22-39-31-35-27-20-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-18-14-24(21-38)15-19-37;/h10,20,23-24,38H,7-9,11-19,21-22H2,1-6H3;1H2/b25-10-,34-29-;
InChIKeyARTHWHUOAPERSV-CVMBCCODSA-N
XLogP8.35
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 155256678
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methylheptoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172595981
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172595987
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172595989
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile;sulfane
CID 172595990
1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
(Z)-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034

Frequently Asked Questions

What is the IUPAC name of [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane?
The IUPAC name of [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane (CID 172596359) is [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane.
What is the SMILES notation for [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane?
The canonical SMILES for [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCC(CO)CC3)c2\1.S.
What is the InChIKey of [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane?
The InChIKey is ARTHWHUOAPERSV-CVMBCCODSA-N. The full InChI is InChI=1S/C32H51BrN4O2.H2S/c1-7-11-13-17-32(6,16-12-8-2)22-39-31-35-27-20-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-18-14-24(21-38)15-19-37;/h10,20,23-24,38H,7-9,11-19,21-22H2,1-6H3;1H2/b25-10-,34-29-;.
What are the key properties of [1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane?
[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane has a molecular weight of 637.77 g/mol, XLogP of 8.35, 14 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-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]piperidin-4-yl]methanol;sulfane is sourced from PubChem (CID 172596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).