7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

C55H53Cl3FN9O7S — CID 146201868

IUPAC7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(Cc5nc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c6cc(-c7ccc(CNCCS(C)(=O)=O)o7)ccc6n5)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C55H53Cl3FN9O7S/c1-71-50-28-47(42(56)26-44(50)58)65-54-36(29-60)30-62-46-27-52(51(72-2)25-40(46)54)73-20-5-15-67-16-18-68(19-17-67)32-53-64-45-11-8-35(48-13-10-39(75-48)31-61-14-21-76(3,69)70)23-41(45)55(66-53)63-38-9-12-49(43(57)24-38)74-33-34-6-4-7-37(59)22-34/h4,6-13,22-28,30,61H,5,14-21,31-33H2,1-3H3,(H,62,65)(H,63,64,66)
InChIKeyBKABMCKLHYGLTL-UHFFFAOYSA-N
MW1109.51 g/mol
LogP11.21
Rot. Bonds22

About 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (PubChem CID 146201868) has the molecular formula C55H53Cl3FN9O7S and a molecular weight of 1109.51 g/mol. Its IUPAC name is 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
PubChem CID146201868
Molecular FormulaC55H53Cl3FN9O7S
Molecular Weight1109.51 g/mol
Exact Mass1107.28
IUPAC Name7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(Cc5nc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c6cc(-c7ccc(CNCCS(C)(=O)=O)o7)ccc6n5)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C55H53Cl3FN9O7S/c1-71-50-28-47(42(56)26-44(50)58)65-54-36(29-60)30-62-46-27-52(51(72-2)25-40(46)54)73-20-5-15-67-16-18-68(19-17-67)32-53-64-45-11-8-35(48-13-10-39(75-48)31-61-14-21-76(3,69)70)23-41(45)55(66-53)63-38-9-12-49(43(57)24-38)74-33-34-6-4-7-37(59)22-34/h4,6-13,22-28,30,61H,5,14-21,31-33H2,1-3H3,(H,62,65)(H,63,64,66)
InChIKeyBKABMCKLHYGLTL-UHFFFAOYSA-N
XLogP11.21
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.51
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (CID 146201868) is 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(Cc5nc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c6cc(-c7ccc(CNCCS(C)(=O)=O)o7)ccc6n5)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is BKABMCKLHYGLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53Cl3FN9O7S/c1-71-50-28-47(42(56)26-44(50)58)65-54-36(29-60)30-62-46-27-52(51(72-2)25-40(46)54)73-20-5-15-67-16-18-68(19-17-67)32-53-64-45-11-8-35(48-13-10-39(75-48)31-61-14-21-76(3,69)70)23-41(45)55(66-53)63-38-9-12-49(43(57)24-38)74-33-34-6-4-7-37(59)22-34/h4,6-13,22-28,30,61H,5,14-21,31-33H2,1-3H3,(H,62,65)(H,63,64,66).
What are the key properties of 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 1109.51 g/mol, XLogP of 11.21, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 146201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).