(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane

C25H41BrClN5 — CID 172596202

IUPAC(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CNC4)c2\C1=C\C
InChIInChI=1S/C16H17BrClN5.C5H12.2C2H6/c1-2-10-13-12(5-11(17)14(10)19)21-16(18)22-15(13)23-8-3-4-9(23)7-20-6-8;1-4-5(2)3;2*1-2/h2,5,8-9,19-20H,3-4,6-7H2,1H3;5H,4H2,1-3H3;2*1-2H3/b10-2-,19-14-;;;
InChIKeyAIVMYISGFCKMMK-XUDRUUJCSA-N
MW527.00 g/mol
LogP7.35
Rot. Bonds2

About (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane

(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane (PubChem CID 172596202) has the molecular formula C25H41BrClN5 and a molecular weight of 527.00 g/mol. Its IUPAC name is (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane.

Molecular Properties

Compound Name(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
PubChem CID172596202
Molecular FormulaC25H41BrClN5
Molecular Weight527.00 g/mol
Exact Mass525.22
IUPAC Name(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CNC4)c2\C1=C\C
InChIInChI=1S/C16H17BrClN5.C5H12.2C2H6/c1-2-10-13-12(5-11(17)14(10)19)21-16(18)22-15(13)23-8-3-4-9(23)7-20-6-8;1-4-5(2)3;2*1-2/h2,5,8-9,19-20H,3-4,6-7H2,1H3;5H,4H2,1-3H3;2*1-2H3/b10-2-,19-14-;;;
InChIKeyAIVMYISGFCKMMK-XUDRUUJCSA-N
XLogP7.35
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66902826
4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66902926
4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66903194
4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66903425
4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 66903701
6-bromo-N-ethyl-4-methyl-8-(2-piperidin-1-ylethyl)-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141182821
3-(5-Ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
CID 170572419
Tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
CID 172596233
1-[8-(6-Bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596268
(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
CID 172596305

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane?
The IUPAC name of (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane (CID 172596202) is (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane.
What is the SMILES notation for (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane?
The canonical SMILES for (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane is CC.CC.CCC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CNC4)c2\C1=C\C.
What is the InChIKey of (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane?
The InChIKey is AIVMYISGFCKMMK-XUDRUUJCSA-N. The full InChI is InChI=1S/C16H17BrClN5.C5H12.2C2H6/c1-2-10-13-12(5-11(17)14(10)19)21-16(18)22-15(13)23-8-3-4-9(23)7-20-6-8;1-4-5(2)3;2*1-2/h2,5,8-9,19-20H,3-4,6-7H2,1H3;5H,4H2,1-3H3;2*1-2H3/b10-2-,19-14-;;;.
What are the key properties of (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane?
(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane has a molecular weight of 527.00 g/mol, XLogP of 7.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane is sourced from PubChem (CID 172596202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).