[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H30BrN7O2 — CID 89121231

IUPAC[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES[H]/N=C/C(=C\N(C)C)c1cc(Nc2ncc3cc(Br)cc(OC)c3n2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H30BrN7O2/c1-32(2)16-20(14-28)17-9-18(25(35)34-7-5-33(3)6-8-34)12-22(11-17)30-26-29-15-19-10-21(27)13-23(36-4)24(19)31-26/h9-16,28H,5-8H2,1-4H3,(H,29,30,31)/b20-16+,28-14+
InChIKeyGQWCJNGOTZJYGV-AWVPWPKTSA-N
MW552.48 g/mol
LogP4.08
Rot. Bonds7

About [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89121231) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID89121231
Molecular FormulaC26H30BrN7O2
Molecular Weight552.48 g/mol
Exact Mass551.16
IUPAC Name[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES[H]/N=C/C(=C\N(C)C)c1cc(Nc2ncc3cc(Br)cc(OC)c3n2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H30BrN7O2/c1-32(2)16-20(14-28)17-9-18(25(35)34-7-5-33(3)6-8-34)12-22(11-17)30-26-29-15-19-10-21(27)13-23(36-4)24(19)31-26/h9-16,28H,5-8H2,1-4H3,(H,29,30,31)/b20-16+,28-14+
InChIKeyGQWCJNGOTZJYGV-AWVPWPKTSA-N
XLogP4.08
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 89121231) is [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is [H]/N=C/C(=C\N(C)C)c1cc(Nc2ncc3cc(Br)cc(OC)c3n2)cc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GQWCJNGOTZJYGV-AWVPWPKTSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c1-32(2)16-20(14-28)17-9-18(25(35)34-7-5-33(3)6-8-34)12-22(11-17)30-26-29-15-19-10-21(27)13-23(36-4)24(19)31-26/h9-16,28H,5-8H2,1-4H3,(H,29,30,31)/b20-16+,28-14+.
What are the key properties of [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 552.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89121231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).