5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine

C23H28FN5O — CID 67302304

IUPAC5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine
SMILESCC1CC(C(Cc2ccccc2F)Oc2cccc3nc(N)nc(N)c23)CC(C)N1
InChIInChI=1S/C23H28FN5O/c1-13-10-16(11-14(2)27-13)20(12-15-6-3-4-7-17(15)24)30-19-9-5-8-18-21(19)22(25)29-23(26)28-18/h3-9,13-14,16,20,27H,10-12H2,1-2H3,(H4,25,26,28,29)
InChIKeyQCCUHSSWTOCUMZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.70
Rot. Bonds5

About 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine

5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine (PubChem CID 67302304) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine
PubChem CID67302304
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine
SMILESCC1CC(C(Cc2ccccc2F)Oc2cccc3nc(N)nc(N)c23)CC(C)N1
InChIInChI=1S/C23H28FN5O/c1-13-10-16(11-14(2)27-13)20(12-15-6-3-4-7-17(15)24)30-19-9-5-8-18-21(19)22(25)29-23(26)28-18/h3-9,13-14,16,20,27H,10-12H2,1-2H3,(H4,25,26,28,29)
InChIKeyQCCUHSSWTOCUMZ-UHFFFAOYSA-N
XLogP3.70
TPSA99.08 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 ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine (CID 67302304) is 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine is CC1CC(C(Cc2ccccc2F)Oc2cccc3nc(N)nc(N)c23)CC(C)N1.
What is the InChIKey of 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine?
The InChIKey is QCCUHSSWTOCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-13-10-16(11-14(2)27-13)20(12-15-6-3-4-7-17(15)24)30-19-9-5-8-18-21(19)22(25)29-23(26)28-18/h3-9,13-14,16,20,27H,10-12H2,1-2H3,(H4,25,26,28,29).
What are the key properties of 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine?
5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine has a molecular weight of 409.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylpiperidin-4-yl)-2-(2-fluorophenyl)ethoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 67302304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).