7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine

C21H21BrF3N5O2 — CID 176669354

IUPAC7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
SMILESCOc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12
InChIInChI=1S/C21H21BrF3N5O2/c1-29-7-9-30(10-8-29)14-4-6-17(32-21(23,24)25)16(11-14)27-20-26-12-13-3-5-15(22)19(31-2)18(13)28-20/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyMUXUFJITYVHPAW-UHFFFAOYSA-N
MW512.33 g/mol
LogP4.79
Rot. Bonds5

About 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine

7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine (PubChem CID 176669354) has the molecular formula C21H21BrF3N5O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
PubChem CID176669354
Molecular FormulaC21H21BrF3N5O2
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
SMILESCOc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12
InChIInChI=1S/C21H21BrF3N5O2/c1-29-7-9-30(10-8-29)14-4-6-17(32-21(23,24)25)16(11-14)27-20-26-12-13-3-5-15(22)19(31-2)18(13)28-20/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyMUXUFJITYVHPAW-UHFFFAOYSA-N
XLogP4.79
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The IUPAC name of 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine (CID 176669354) is 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine.
What is the SMILES notation for 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The canonical SMILES for 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine is COc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12.
What is the InChIKey of 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The InChIKey is MUXUFJITYVHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N5O2/c1-29-7-9-30(10-8-29)14-4-6-17(32-21(23,24)25)16(11-14)27-20-26-12-13-3-5-15(22)19(31-2)18(13)28-20/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine has a molecular weight of 512.33 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine is sourced from PubChem (CID 176669354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).