1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one

C45H46Cl2F2N8O5 — CID 91183226

IUPAC1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one
SMILESCOc1cc(OC2CCN(CCC(=O)CCN3CCC(Oc4cc(OC)cc5ncnc(Nc6ccc(F)c(Cl)c6)c45)CC3)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C45H46Cl2F2N8O5/c1-59-32-21-38-42(44(52-25-50-38)54-27-3-5-36(48)34(46)19-27)40(23-32)61-30-9-15-56(16-10-30)13-7-29(58)8-14-57-17-11-31(12-18-57)62-41-24-33(60-2)22-39-43(41)45(53-26-51-39)55-28-4-6-37(49)35(47)20-28/h3-6,19-26,30-31H,7-18H2,1-2H3,(H,50,52,54)(H,51,53,55)
InChIKeyOIRQAAAEOQGEKZ-UHFFFAOYSA-N
MW887.82 g/mol
LogP9.40
Rot. Bonds16

About 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one

1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one (PubChem CID 91183226) has the molecular formula C45H46Cl2F2N8O5 and a molecular weight of 887.82 g/mol. Its IUPAC name is 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one
PubChem CID91183226
Molecular FormulaC45H46Cl2F2N8O5
Molecular Weight887.82 g/mol
Exact Mass886.29
IUPAC Name1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one
SMILESCOc1cc(OC2CCN(CCC(=O)CCN3CCC(Oc4cc(OC)cc5ncnc(Nc6ccc(F)c(Cl)c6)c45)CC3)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C45H46Cl2F2N8O5/c1-59-32-21-38-42(44(52-25-50-38)54-27-3-5-36(48)34(46)19-27)40(23-32)61-30-9-15-56(16-10-30)13-7-29(58)8-14-57-17-11-31(12-18-57)62-41-24-33(60-2)22-39-43(41)45(53-26-51-39)55-28-4-6-37(49)35(47)20-28/h3-6,19-26,30-31H,7-18H2,1-2H3,(H,50,52,54)(H,51,53,55)
InChIKeyOIRQAAAEOQGEKZ-UHFFFAOYSA-N
XLogP9.40
TPSA136.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.82
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 10113430
N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10165834
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10229538
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10279981
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(propan-2-yloxy)quinazolin-4-amine
CID 10288960
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
N-(2-chloro-5-methoxyphenyl)-5-(cyclohexyloxy)-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CID 11974016
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10180188
5-(N-Acetylpiperidin-4-yloxy)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline
CID 44409118
4-(3-Chloro-4-fluoroanilino)-7-(2-methoxyethoxy)-5-(tetrahydropyran-4-yloxy)quinazoline
CID 44409149
4-(3-Chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 44409208

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one (CID 91183226) is 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one is COc1cc(OC2CCN(CCC(=O)CCN3CCC(Oc4cc(OC)cc5ncnc(Nc6ccc(F)c(Cl)c6)c45)CC3)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one?
The InChIKey is OIRQAAAEOQGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Cl2F2N8O5/c1-59-32-21-38-42(44(52-25-50-38)54-27-3-5-36(48)34(46)19-27)40(23-32)61-30-9-15-56(16-10-30)13-7-29(58)8-14-57-17-11-31(12-18-57)62-41-24-33(60-2)22-39-43(41)45(53-26-51-39)55-28-4-6-37(49)35(47)20-28/h3-6,19-26,30-31H,7-18H2,1-2H3,(H,50,52,54)(H,51,53,55).
What are the key properties of 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one?
1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one has a molecular weight of 887.82 g/mol, XLogP of 9.40, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxypiperidin-1-yl]pentan-3-one is sourced from PubChem (CID 91183226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).