[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C34H32N4O3 — CID 44586019

IUPAC[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCOc1cc(Nc2ncnc3ccc(-c4ccc(CN5C[C@@H]6C(CO)[C@@H]6C5)cc4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C34H32N4O3/c1-40-33-16-25(12-14-32(33)41-26-5-3-2-4-6-26)37-34-27-15-24(11-13-31(27)35-21-36-34)23-9-7-22(8-10-23)17-38-18-28-29(19-38)30(28)20-39/h2-16,21,28-30,39H,17-20H2,1H3,(H,35,36,37)/t28-,29+,30?
InChIKeyWZZXMNBOPNKKSX-BWMKXQIXSA-N
MW544.66 g/mol
LogP6.51
Rot. Bonds9

About [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 44586019) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID44586019
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCOc1cc(Nc2ncnc3ccc(-c4ccc(CN5C[C@@H]6C(CO)[C@@H]6C5)cc4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C34H32N4O3/c1-40-33-16-25(12-14-32(33)41-26-5-3-2-4-6-26)37-34-27-15-24(11-13-31(27)35-21-36-34)23-9-7-22(8-10-23)17-38-18-28-29(19-38)30(28)20-39/h2-16,21,28-30,39H,17-20H2,1H3,(H,35,36,37)/t28-,29+,30?
InChIKeyWZZXMNBOPNKKSX-BWMKXQIXSA-N
XLogP6.51
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol with MolForge

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Related Compounds

[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 22557064
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
CID 157353747
[4-(4-anilinoquinazolin-6-yl)-2-methoxyphenyl] 2-phenylacetate
CID 161446124
6-(2-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 3235342
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
N,6-diphenylquinazolin-4-amine
CID 86766666
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 70034685
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [(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) is [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is COc1cc(Nc2ncnc3ccc(-c4ccc(CN5C[C@@H]6C(CO)[C@@H]6C5)cc4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is WZZXMNBOPNKKSX-BWMKXQIXSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-40-33-16-25(12-14-32(33)41-26-5-3-2-4-6-26)37-34-27-15-24(11-13-31(27)35-21-36-34)23-9-7-22(8-10-23)17-38-18-28-29(19-38)30(28)20-39/h2-16,21,28-30,39H,17-20H2,1H3,(H,35,36,37)/t28-,29+,30?.
What are the key properties of [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 544.66 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 44586019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).