4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile

C57H42F2N10O — CID 139495123

IUPAC4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile
SMILESCc1cc(-c2ncccc2-c2cc(Cc3cc(-c4ncccc4-c4ccc5ncnc(Nc6ccc(C#N)cc6)c5c4)ccc3F)c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)ccc1F
InChIInChI=1S/C57H42F2N10O/c1-35-26-38(8-17-50(35)58)53-47(5-3-21-61-53)40-28-42(55-49(31-40)57(66-34-64-55)68-44-13-15-45(16-14-44)69-22-24-70-25-23-69)29-41-27-39(9-18-51(41)59)54-46(4-2-20-62-54)37-10-19-52-48(30-37)56(65-33-63-52)67-43-11-6-36(32-60)7-12-43/h2-21,26-28,30-31,33-34H,22-25,29H2,1H3,(H,63,65,67)(H,64,66,68)
InChIKeyGPWOMNMUFPQQRD-UHFFFAOYSA-N
MW921.03 g/mol
LogP12.40
Rot. Bonds11

About 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile

4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile (PubChem CID 139495123) has the molecular formula C57H42F2N10O and a molecular weight of 921.03 g/mol. Its IUPAC name is 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile
PubChem CID139495123
Molecular FormulaC57H42F2N10O
Molecular Weight921.03 g/mol
Exact Mass920.35
IUPAC Name4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile
SMILESCc1cc(-c2ncccc2-c2cc(Cc3cc(-c4ncccc4-c4ccc5ncnc(Nc6ccc(C#N)cc6)c5c4)ccc3F)c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)ccc1F
InChIInChI=1S/C57H42F2N10O/c1-35-26-38(8-17-50(35)58)53-47(5-3-21-61-53)40-28-42(55-49(31-40)57(66-34-64-55)68-44-13-15-45(16-14-44)69-22-24-70-25-23-69)29-41-27-39(9-18-51(41)59)54-46(4-2-20-62-54)37-10-19-52-48(30-37)56(65-33-63-52)67-43-11-6-36(32-60)7-12-43/h2-21,26-28,30-31,33-34H,22-25,29H2,1H3,(H,63,65,67)(H,64,66,68)
InChIKeyGPWOMNMUFPQQRD-UHFFFAOYSA-N
XLogP12.40
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile (CID 139495123) is 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile is Cc1cc(-c2ncccc2-c2cc(Cc3cc(-c4ncccc4-c4ccc5ncnc(Nc6ccc(C#N)cc6)c5c4)ccc3F)c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)ccc1F.
What is the InChIKey of 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile?
The InChIKey is GPWOMNMUFPQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42F2N10O/c1-35-26-38(8-17-50(35)58)53-47(5-3-21-61-53)40-28-42(55-49(31-40)57(66-34-64-55)68-44-13-15-45(16-14-44)69-22-24-70-25-23-69)29-41-27-39(9-18-51(41)59)54-46(4-2-20-62-54)37-10-19-52-48(30-37)56(65-33-63-52)67-43-11-6-36(32-60)7-12-43/h2-21,26-28,30-31,33-34H,22-25,29H2,1H3,(H,63,65,67)(H,64,66,68).
What are the key properties of 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile?
4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile has a molecular weight of 921.03 g/mol, XLogP of 12.40, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[4-fluoro-3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-(4-morpholin-4-ylanilino)quinazolin-8-yl]methyl]phenyl]-3-pyridinyl]quinazolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 139495123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).