3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea

C20H25FN6O2 — CID 23153151

IUPAC3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C2CC2)CC1
InChIInChI=1S/C20H25FN6O2/c1-26-8-6-15(7-9-26)27(14-3-4-14)20(28)25-18-11-19(24-12-23-18)29-17-5-2-13(22)10-16(17)21/h2,5,10-12,14-15H,3-4,6-9,22H2,1H3,(H,23,24,25,28)
InChIKeyOTGQRXZRUOYPGG-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.08
Rot. Bonds5

About 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea

3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 23153151) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID23153151
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C2CC2)CC1
InChIInChI=1S/C20H25FN6O2/c1-26-8-6-15(7-9-26)27(14-3-4-14)20(28)25-18-11-19(24-12-23-18)29-17-5-2-13(22)10-16(17)21/h2,5,10-12,14-15H,3-4,6-9,22H2,1H3,(H,23,24,25,28)
InChIKeyOTGQRXZRUOYPGG-UHFFFAOYSA-N
XLogP3.08
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea (CID 23153151) is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C2CC2)CC1.
What is the InChIKey of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is OTGQRXZRUOYPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-26-8-6-15(7-9-26)27(14-3-4-14)20(28)25-18-11-19(24-12-23-18)29-17-5-2-13(22)10-16(17)21/h2,5,10-12,14-15H,3-4,6-9,22H2,1H3,(H,23,24,25,28).
What are the key properties of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea?
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 400.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 23153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).