4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol

C25H30F2N4O4 — CID 167259484

IUPAC4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc(CNc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C25H30F2N4O4/c1-15-30-21-12-22(34-3)20(24(32)4-6-35-7-5-24)11-19(21)23(31-15)29-13-16-8-17(10-18(28)9-16)25(26,27)14-33-2/h8-12,32H,4-7,13-14,28H2,1-3H3,(H,29,30,31)
InChIKeyNGUUBRLJEVMBPC-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.88
Rot. Bonds8

About 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol

4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol (PubChem CID 167259484) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
PubChem CID167259484
Molecular FormulaC25H30F2N4O4
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc(CNc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C25H30F2N4O4/c1-15-30-21-12-22(34-3)20(24(32)4-6-35-7-5-24)11-19(21)23(31-15)29-13-16-8-17(10-18(28)9-16)25(26,27)14-33-2/h8-12,32H,4-7,13-14,28H2,1-3H3,(H,29,30,31)
InChIKeyNGUUBRLJEVMBPC-UHFFFAOYSA-N
XLogP3.88
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The IUPAC name of 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol (CID 167259484) is 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol is COCC(F)(F)c1cc(N)cc(CNc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1.
What is the InChIKey of 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The InChIKey is NGUUBRLJEVMBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-15-30-21-12-22(34-3)20(24(32)4-6-35-7-5-24)11-19(21)23(31-15)29-13-16-8-17(10-18(28)9-16)25(26,27)14-33-2/h8-12,32H,4-7,13-14,28H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol has a molecular weight of 488.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol is sourced from PubChem (CID 167259484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).