4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

C23H26FN5O — CID 166626454

IUPAC4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(NC2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIInChI=1S/C23H26FN5O/c1-2-12-7-21(30)19(24)10-18(12)13-5-14-11-26-23(25)29-22(14)20(6-13)28-17-8-15-3-4-16(9-17)27-15/h5-7,10-11,15-17,27-28,30H,2-4,8-9H2,1H3,(H2,25,26,29)/t15-,16+,17?
InChIKeyOOSFLRHKSBTYIX-SJPCQFCGSA-N
MW407.49 g/mol
LogP3.98
Rot. Bonds4

About 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 166626454) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
PubChem CID166626454
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(NC2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIInChI=1S/C23H26FN5O/c1-2-12-7-21(30)19(24)10-18(12)13-5-14-11-26-23(25)29-22(14)20(6-13)28-17-8-15-3-4-16(9-17)27-15/h5-7,10-11,15-17,27-28,30H,2-4,8-9H2,1H3,(H2,25,26,29)/t15-,16+,17?
InChIKeyOOSFLRHKSBTYIX-SJPCQFCGSA-N
XLogP3.98
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (CID 166626454) is 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1-c1cc(NC2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1.
What is the InChIKey of 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is OOSFLRHKSBTYIX-SJPCQFCGSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-2-12-7-21(30)19(24)10-18(12)13-5-14-11-26-23(25)29-22(14)20(6-13)28-17-8-15-3-4-16(9-17)27-15/h5-7,10-11,15-17,27-28,30H,2-4,8-9H2,1H3,(H2,25,26,29)/t15-,16+,17?.
What are the key properties of 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 407.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 166626454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).