N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C30H31FN6O2S — CID 46225663

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-18-25-22(17-26(27)38-2)29(33-19-32-25)34-20-8-9-21(23(31)16-20)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34)
InChIKeyZUXFIRWLAQBCCS-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.81
Rot. Bonds9

About N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225663) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID46225663
Molecular FormulaC30H31FN6O2S
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-18-25-22(17-26(27)38-2)29(33-19-32-25)34-20-8-9-21(23(31)16-20)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34)
InChIKeyZUXFIRWLAQBCCS-UHFFFAOYSA-N
XLogP5.81
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225663) is N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is ZUXFIRWLAQBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-18-25-22(17-26(27)38-2)29(33-19-32-25)34-20-8-9-21(23(31)16-20)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 558.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).