[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C33H29ClN4O2 — CID 22557064

IUPAC[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOCC1C2CN(Cc3ccc(-c4ccc5ncnc(Nc6ccc(Oc7ccccc7)c(Cl)c6)c5c4)cc3)CC12
InChIInChI=1S/C33H29ClN4O2/c34-30-15-24(11-13-32(30)40-25-4-2-1-3-5-25)37-33-26-14-23(10-12-31(26)35-20-36-33)22-8-6-21(7-9-22)16-38-17-27-28(18-38)29(27)19-39/h1-15,20,27-29,39H,16-19H2,(H,35,36,37)
InChIKeySYPATVQDKHVVFN-UHFFFAOYSA-N
MW549.07 g/mol
LogP7.16
Rot. Bonds8

About [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 22557064) has the molecular formula C33H29ClN4O2 and a molecular weight of 549.07 g/mol. Its IUPAC name is [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID22557064
Molecular FormulaC33H29ClN4O2
Molecular Weight549.07 g/mol
Exact Mass548.20
IUPAC Name[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOCC1C2CN(Cc3ccc(-c4ccc5ncnc(Nc6ccc(Oc7ccccc7)c(Cl)c6)c5c4)cc3)CC12
InChIInChI=1S/C33H29ClN4O2/c34-30-15-24(11-13-32(30)40-25-4-2-1-3-5-25)37-33-26-14-23(10-12-31(26)35-20-36-33)22-8-6-21(7-9-22)16-38-17-27-28(18-38)29(27)19-39/h1-15,20,27-29,39H,16-19H2,(H,35,36,37)
InChIKeySYPATVQDKHVVFN-UHFFFAOYSA-N
XLogP7.16
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol with MolForge

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Related Compounds

[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 44586019
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[4-[3-chloro-4-(3-methylphenoxy)anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 162674719
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 141179829
[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
CID 71556920
[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
CID 71556919
N,6-diphenylquinazolin-4-amine
CID 86766666
6-[1-(1-amino-2-cyclopropylethyl)pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 174562892
1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol
CID 143748853
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 22557064) is [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is OCC1C2CN(Cc3ccc(-c4ccc5ncnc(Nc6ccc(Oc7ccccc7)c(Cl)c6)c5c4)cc3)CC12.
What is the InChIKey of [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is SYPATVQDKHVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O2/c34-30-15-24(11-13-32(30)40-25-4-2-1-3-5-25)37-33-26-14-23(10-12-31(26)35-20-36-33)22-8-6-21(7-9-22)16-38-17-27-28(18-38)29(27)19-39/h1-15,20,27-29,39H,16-19H2,(H,35,36,37).
What are the key properties of [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 549.07 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 22557064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).