4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol

C26H32F2N4O3 — CID 167259509

IUPAC4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C26H32F2N4O3/c1-15-9-19(25(33)5-7-35-8-6-25)13-22-23(15)31-17(3)32-24(22)30-16(2)18-10-20(12-21(29)11-18)26(27,28)14-34-4/h9-13,16,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeySUEFOXVMUYSZED-MRXNPFEDSA-N
MW486.56 g/mol
LogP4.74
Rot. Bonds7

About 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol

4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol (PubChem CID 167259509) has the molecular formula C26H32F2N4O3 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol
PubChem CID167259509
Molecular FormulaC26H32F2N4O3
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C26H32F2N4O3/c1-15-9-19(25(33)5-7-35-8-6-25)13-22-23(15)31-17(3)32-24(22)30-16(2)18-10-20(12-21(29)11-18)26(27,28)14-34-4/h9-13,16,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeySUEFOXVMUYSZED-MRXNPFEDSA-N
XLogP4.74
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol (CID 167259509) is 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol is COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4(O)CCOCC4)cc23)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol?
The InChIKey is SUEFOXVMUYSZED-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32F2N4O3/c1-15-9-19(25(33)5-7-35-8-6-25)13-22-23(15)31-17(3)32-24(22)30-16(2)18-10-20(12-21(29)11-18)26(27,28)14-34-4/h9-13,16,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol?
4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol has a molecular weight of 486.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-2,8-dimethylquinazolin-6-yl]oxan-4-ol is sourced from PubChem (CID 167259509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).