2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C41H39Cl2F2N7O5 — CID 68907687

IUPAC2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc2nc(-c3c(OC4CCCOC4)c(OC)cc4ncnc(Nc5ccc(F)c(Cl)c5)c34)nc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1
InChIInChI=1S/C41H39Cl2F2N7O5/c1-52-12-10-24(11-13-52)56-34-17-26-31(18-33(34)53-2)50-41(51-39(26)48-22-6-8-29(44)27(42)15-22)37-36-32(19-35(54-3)38(37)57-25-5-4-14-55-20-25)46-21-47-40(36)49-23-7-9-30(45)28(43)16-23/h6-9,15-19,21,24-25H,4-5,10-14,20H2,1-3H3,(H,46,47,49)(H,48,50,51)
InChIKeyKMHUMVKLZBSRKI-UHFFFAOYSA-N
MW818.71 g/mol
LogP9.36
Rot. Bonds11

About 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68907687) has the molecular formula C41H39Cl2F2N7O5 and a molecular weight of 818.71 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68907687
Molecular FormulaC41H39Cl2F2N7O5
Molecular Weight818.71 g/mol
Exact Mass817.24
IUPAC Name2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc2nc(-c3c(OC4CCCOC4)c(OC)cc4ncnc(Nc5ccc(F)c(Cl)c5)c34)nc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1
InChIInChI=1S/C41H39Cl2F2N7O5/c1-52-12-10-24(11-13-52)56-34-17-26-31(18-33(34)53-2)50-41(51-39(26)48-22-6-8-29(44)27(42)15-22)37-36-32(19-35(54-3)38(37)57-25-5-4-14-55-20-25)46-21-47-40(36)49-23-7-9-30(45)28(43)16-23/h6-9,15-19,21,24-25H,4-5,10-14,20H2,1-3H3,(H,46,47,49)(H,48,50,51)
InChIKeyKMHUMVKLZBSRKI-UHFFFAOYSA-N
XLogP9.36
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.71
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68907687) is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc2nc(-c3c(OC4CCCOC4)c(OC)cc4ncnc(Nc5ccc(F)c(Cl)c5)c34)nc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is KMHUMVKLZBSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2F2N7O5/c1-52-12-10-24(11-13-52)56-34-17-26-31(18-33(34)53-2)50-41(51-39(26)48-22-6-8-29(44)27(42)15-22)37-36-32(19-35(54-3)38(37)57-25-5-4-14-55-20-25)46-21-47-40(36)49-23-7-9-30(45)28(43)16-23/h6-9,15-19,21,24-25H,4-5,10-14,20H2,1-3H3,(H,46,47,49)(H,48,50,51).
What are the key properties of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 818.71 g/mol, XLogP of 9.36, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(oxan-3-yloxy)quinazolin-5-yl]-N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68907687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).