2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide

C42H28ClFN8O3 — CID 144500886

IUPAC2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide
SMILESC=Cc1cccc2c(Oc3ccccc3C(N)=O)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6cc(OC)ccc56)cc(Cl)c4F)c3)nc12
InChIInChI=1S/C42H28ClFN8O3/c1-3-23-8-6-11-31-37(23)50-40(52-42(31)55-35-12-5-4-10-30(35)38(45)53)26-16-25(21-47-22-26)32-17-27(18-33(43)36(32)44)48-41-29-14-13-28(54-2)19-34(29)49-39(51-41)24-9-7-15-46-20-24/h3-22H,1H2,2H3,(H2,45,53)(H,48,49,51)
InChIKeyJCUYXUOKJRIONB-UHFFFAOYSA-N
MW747.19 g/mol
LogP9.44
Rot. Bonds10

About 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide

2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide (PubChem CID 144500886) has the molecular formula C42H28ClFN8O3 and a molecular weight of 747.19 g/mol. Its IUPAC name is 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide.

Molecular Properties

Compound Name2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide
PubChem CID144500886
Molecular FormulaC42H28ClFN8O3
Molecular Weight747.19 g/mol
Exact Mass746.20
IUPAC Name2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide
SMILESC=Cc1cccc2c(Oc3ccccc3C(N)=O)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6cc(OC)ccc56)cc(Cl)c4F)c3)nc12
InChIInChI=1S/C42H28ClFN8O3/c1-3-23-8-6-11-31-37(23)50-40(52-42(31)55-35-12-5-4-10-30(35)38(45)53)26-16-25(21-47-22-26)32-17-27(18-33(43)36(32)44)48-41-29-14-13-28(54-2)19-34(29)49-39(51-41)24-9-7-15-46-20-24/h3-22H,1H2,2H3,(H2,45,53)(H,48,49,51)
InChIKeyJCUYXUOKJRIONB-UHFFFAOYSA-N
XLogP9.44
TPSA150.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.19
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide?
The IUPAC name of 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide (CID 144500886) is 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide.
What is the SMILES notation for 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide?
The canonical SMILES for 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide is C=Cc1cccc2c(Oc3ccccc3C(N)=O)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6cc(OC)ccc56)cc(Cl)c4F)c3)nc12.
What is the InChIKey of 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide?
The InChIKey is JCUYXUOKJRIONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28ClFN8O3/c1-3-23-8-6-11-31-37(23)50-40(52-42(31)55-35-12-5-4-10-30(35)38(45)53)26-16-25(21-47-22-26)32-17-27(18-33(43)36(32)44)48-41-29-14-13-28(54-2)19-34(29)49-39(51-41)24-9-7-15-46-20-24/h3-22H,1H2,2H3,(H2,45,53)(H,48,49,51).
What are the key properties of 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide?
2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide has a molecular weight of 747.19 g/mol, XLogP of 9.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-chloro-2-fluoro-5-[(7-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]-3-pyridinyl]-8-ethenylquinazolin-4-yl]oxybenzamide is sourced from PubChem (CID 144500886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).