1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

C65H62Cl2F2N12O3 — CID 174562908

IUPAC1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)C(=O)C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)N2CCN(C)CC2)CC1
InChIInChI=1S/C65H62Cl2F2N12O3/c1-76-21-25-80(26-22-76)59(37-78-19-17-47(35-78)45-9-13-57-53(31-45)64(72-41-70-57)74-51-11-15-61(55(66)33-51)83-39-43-5-3-7-49(68)29-43)63(82)60(81-27-23-77(2)24-28-81)38-79-20-18-48(36-79)46-10-14-58-54(32-46)65(73-42-71-58)75-52-12-16-62(56(67)34-52)84-40-44-6-4-8-50(69)30-44/h3-20,29-36,41-42,59-60H,21-28,37-40H2,1-2H3,(H,70,72,74)(H,71,73,75)
InChIKeyPWDJGDQPIRAAON-UHFFFAOYSA-N
MW1168.19 g/mol
LogP12.24
Rot. Bonds20

About 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (PubChem CID 174562908) has the molecular formula C65H62Cl2F2N12O3 and a molecular weight of 1168.19 g/mol. Its IUPAC name is 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
PubChem CID174562908
Molecular FormulaC65H62Cl2F2N12O3
Molecular Weight1168.19 g/mol
Exact Mass1166.44
IUPAC Name1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)C(=O)C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)N2CCN(C)CC2)CC1
InChIInChI=1S/C65H62Cl2F2N12O3/c1-76-21-25-80(26-22-76)59(37-78-19-17-47(35-78)45-9-13-57-53(31-45)64(72-41-70-57)74-51-11-15-61(55(66)33-51)83-39-43-5-3-7-49(68)29-43)63(82)60(81-27-23-77(2)24-28-81)38-79-20-18-48(36-79)46-10-14-58-54(32-46)65(73-42-71-58)75-52-12-16-62(56(67)34-52)84-40-44-6-4-8-50(69)30-44/h3-20,29-36,41-42,59-60H,21-28,37-40H2,1-2H3,(H,70,72,74)(H,71,73,75)
InChIKeyPWDJGDQPIRAAON-UHFFFAOYSA-N
XLogP12.24
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.19
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (CID 174562908) is 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is CN1CCN(C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)C(=O)C(Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The InChIKey is PWDJGDQPIRAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62Cl2F2N12O3/c1-76-21-25-80(26-22-76)59(37-78-19-17-47(35-78)45-9-13-57-53(31-45)64(72-41-70-57)74-51-11-15-61(55(66)33-51)83-39-43-5-3-7-49(68)29-43)63(82)60(81-27-23-77(2)24-28-81)38-79-20-18-48(36-79)46-10-14-58-54(32-46)65(73-42-71-58)75-52-12-16-62(56(67)34-52)84-40-44-6-4-8-50(69)30-44/h3-20,29-36,41-42,59-60H,21-28,37-40H2,1-2H3,(H,70,72,74)(H,71,73,75).
What are the key properties of 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one has a molecular weight of 1168.19 g/mol, XLogP of 12.24, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is sourced from PubChem (CID 174562908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).