1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

C26H31F3N4O4 — CID 170147039

IUPAC1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)C(C)(C)O)c2)c2cc(OCCOC3COC3)c(F)cc2n1
InChIInChI=1S/C26H31F3N4O4/c1-14(16-7-17(9-18(30)8-16)26(28,29)25(3,4)34)31-24-20-10-23(37-6-5-36-19-12-35-13-19)21(27)11-22(20)32-15(2)33-24/h7-11,14,19,34H,5-6,12-13,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyFWGSEIQZGKAYJE-CQSZACIVSA-N
MW520.55 g/mol
LogP4.49
Rot. Bonds10

About 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 170147039) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID170147039
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)C(C)(C)O)c2)c2cc(OCCOC3COC3)c(F)cc2n1
InChIInChI=1S/C26H31F3N4O4/c1-14(16-7-17(9-18(30)8-16)26(28,29)25(3,4)34)31-24-20-10-23(37-6-5-36-19-12-35-13-19)21(27)11-22(20)32-15(2)33-24/h7-11,14,19,34H,5-6,12-13,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyFWGSEIQZGKAYJE-CQSZACIVSA-N
XLogP4.49
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 170147039) is 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)C(C)(C)O)c2)c2cc(OCCOC3COC3)c(F)cc2n1.
What is the InChIKey of 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is FWGSEIQZGKAYJE-CQSZACIVSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-14(16-7-17(9-18(30)8-16)26(28,29)25(3,4)34)31-24-20-10-23(37-6-5-36-19-12-35-13-19)21(27)11-22(20)32-15(2)33-24/h7-11,14,19,34H,5-6,12-13,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 520.55 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 170147039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).