4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine

C24H28ClFN6O — CID 146451416

IUPAC4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine
SMILESCC(C)(C)N1CCCC(Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(N)c3F)n2)C1
InChIInChI=1S/C24H28ClFN6O/c1-24(2,3)32-13-5-6-15(14-32)30-23-29-12-10-19(31-23)16-7-4-11-28-22(16)33-21-17(25)8-9-18(27)20(21)26/h4,7-12,15H,5-6,13-14,27H2,1-3H3,(H,29,30,31)
InChIKeyLJAOFWAGTIKSNO-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.38
Rot. Bonds5

About 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine

4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine (PubChem CID 146451416) has the molecular formula C24H28ClFN6O and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine
PubChem CID146451416
Molecular FormulaC24H28ClFN6O
Molecular Weight470.98 g/mol
Exact Mass470.20
IUPAC Name4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine
SMILESCC(C)(C)N1CCCC(Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(N)c3F)n2)C1
InChIInChI=1S/C24H28ClFN6O/c1-24(2,3)32-13-5-6-15(14-32)30-23-29-12-10-19(31-23)16-7-4-11-28-22(16)33-21-17(25)8-9-18(27)20(21)26/h4,7-12,15H,5-6,13-14,27H2,1-3H3,(H,29,30,31)
InChIKeyLJAOFWAGTIKSNO-UHFFFAOYSA-N
XLogP5.38
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine (CID 146451416) is 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine is CC(C)(C)N1CCCC(Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(N)c3F)n2)C1.
What is the InChIKey of 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine?
The InChIKey is LJAOFWAGTIKSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O/c1-24(2,3)32-13-5-6-15(14-32)30-23-29-12-10-19(31-23)16-7-4-11-28-22(16)33-21-17(25)8-9-18(27)20(21)26/h4,7-12,15H,5-6,13-14,27H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine?
4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine has a molecular weight of 470.98 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloro-2-fluorophenoxy)-3-pyridinyl]-N-(1-tert-butylpiperidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 146451416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).