N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine

C40H25F7N8O2 — CID 162602253

IUPACN-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine
SMILESFc1ccc2c(Nc3cc(OC(F)(F)F)cc(N4C=C(c5nc(Nc6cccc(OC(F)F)c6)c6c(F)cccc6n5)C=CC4)c3)nc(-c3cccnc3)nc2c1
InChIInChI=1S/C40H25F7N8O2/c41-24-11-12-30-33(15-24)52-35(22-5-3-13-48-20-22)53-37(30)50-26-16-27(19-29(18-26)57-40(45,46)47)55-14-4-6-23(21-55)36-51-32-10-2-9-31(42)34(32)38(54-36)49-25-7-1-8-28(17-25)56-39(43)44/h1-13,15-21,39H,14H2,(H,49,51,54)(H,50,52,53)
InChIKeyZIZLQSJOTWQCDL-UHFFFAOYSA-N
MW782.68 g/mol
LogP10.32
Rot. Bonds10

About N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine

N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine (PubChem CID 162602253) has the molecular formula C40H25F7N8O2 and a molecular weight of 782.68 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine
PubChem CID162602253
Molecular FormulaC40H25F7N8O2
Molecular Weight782.68 g/mol
Exact Mass782.20
IUPAC NameN-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine
SMILESFc1ccc2c(Nc3cc(OC(F)(F)F)cc(N4C=C(c5nc(Nc6cccc(OC(F)F)c6)c6c(F)cccc6n5)C=CC4)c3)nc(-c3cccnc3)nc2c1
InChIInChI=1S/C40H25F7N8O2/c41-24-11-12-30-33(15-24)52-35(22-5-3-13-48-20-22)53-37(30)50-26-16-27(19-29(18-26)57-40(45,46)47)55-14-4-6-23(21-55)36-51-32-10-2-9-31(42)34(32)38(54-36)49-25-7-1-8-28(17-25)56-39(43)44/h1-13,15-21,39H,14H2,(H,49,51,54)(H,50,52,53)
InChIKeyZIZLQSJOTWQCDL-UHFFFAOYSA-N
XLogP10.32
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.68
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine (CID 162602253) is N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine is Fc1ccc2c(Nc3cc(OC(F)(F)F)cc(N4C=C(c5nc(Nc6cccc(OC(F)F)c6)c6c(F)cccc6n5)C=CC4)c3)nc(-c3cccnc3)nc2c1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine?
The InChIKey is ZIZLQSJOTWQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F7N8O2/c41-24-11-12-30-33(15-24)52-35(22-5-3-13-48-20-22)53-37(30)50-26-16-27(19-29(18-26)57-40(45,46)47)55-14-4-6-23(21-55)36-51-32-10-2-9-31(42)34(32)38(54-36)49-25-7-1-8-28(17-25)56-39(43)44/h1-13,15-21,39H,14H2,(H,49,51,54)(H,50,52,53).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine?
N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine has a molecular weight of 782.68 g/mol, XLogP of 10.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-5-fluoro-2-[1-[3-[(7-fluoro-2-pyridin-3-ylquinazolin-4-yl)amino]-5-(trifluoromethoxy)phenyl]-2H-pyridin-5-yl]quinazolin-4-amine is sourced from PubChem (CID 162602253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).