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

C23H28FN5O — CID 166627206

IUPAC4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIInChI=1S/C23H28FN5O/c1-3-15-10-21(30)19(24)11-18(15)16-8-17-13-27-23(25)28-22(17)20(9-16)26-12-14-4-6-29(2)7-5-14/h8-11,13-14,26,30H,3-7,12H2,1-2H3,(H2,25,27,28)
InChIKeyJZYDUAVAMKYBJL-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.04
Rot. Bonds5

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

4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 166627206) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
PubChem CID166627206
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIInChI=1S/C23H28FN5O/c1-3-15-10-21(30)19(24)11-18(15)16-8-17-13-27-23(25)28-22(17)20(9-16)26-12-14-4-6-29(2)7-5-14/h8-11,13-14,26,30H,3-7,12H2,1-2H3,(H2,25,27,28)
InChIKeyJZYDUAVAMKYBJL-UHFFFAOYSA-N
XLogP4.04
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.04
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-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (CID 166627206) is 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1.
What is the InChIKey of 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is JZYDUAVAMKYBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-3-15-10-21(30)19(24)11-18(15)16-8-17-13-27-23(25)28-22(17)20(9-16)26-12-14-4-6-29(2)7-5-14/h8-11,13-14,26,30H,3-7,12H2,1-2H3,(H2,25,27,28).
What are the key properties of 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 409.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 166627206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).