4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

C22H26FN5O — CID 166633169

IUPAC4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIInChI=1S/C22H26FN5O/c1-3-13-9-20(29)18(23)10-17(13)14-7-15-11-25-22(24)27-21(15)19(8-14)26-16-5-4-6-28(2)12-16/h7-11,16,26,29H,3-6,12H2,1-2H3,(H2,24,25,27)/t16-/m0/s1
InChIKeyBTNXVVHACPIWSH-INIZCTEOSA-N
MW395.48 g/mol
LogP3.79
Rot. Bonds4

About 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 166633169) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
PubChem CID166633169
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIInChI=1S/C22H26FN5O/c1-3-13-9-20(29)18(23)10-17(13)14-7-15-11-25-22(24)27-21(15)19(8-14)26-16-5-4-6-28(2)12-16/h7-11,16,26,29H,3-6,12H2,1-2H3,(H2,24,25,27)/t16-/m0/s1
InChIKeyBTNXVVHACPIWSH-INIZCTEOSA-N
XLogP3.79
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (CID 166633169) is 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1.
What is the InChIKey of 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is BTNXVVHACPIWSH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-3-13-9-20(29)18(23)10-17(13)14-7-15-11-25-22(24)27-21(15)19(8-14)26-16-5-4-6-28(2)12-16/h7-11,16,26,29H,3-6,12H2,1-2H3,(H2,24,25,27)/t16-/m0/s1.
What are the key properties of 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 395.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 166633169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).