4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine

C21H17ClFN7 — CID 67011277

IUPAC4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
SMILESNc1nccc(CC(c2ccc(Cl)cc2)(c2ccnc(N)n2)c2cccnc2F)n1
InChIInChI=1S/C21H17ClFN7/c22-14-5-3-13(4-6-14)21(16-2-1-9-26-18(16)23,17-8-11-28-20(25)30-17)12-15-7-10-27-19(24)29-15/h1-11H,12H2,(H2,24,27,29)(H2,25,28,30)
InChIKeyQBJSEBVKXFOCJF-UHFFFAOYSA-N
MW421.87 g/mol
LogP3.20
Rot. Bonds5

About 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine

4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine (PubChem CID 67011277) has the molecular formula C21H17ClFN7 and a molecular weight of 421.87 g/mol. Its IUPAC name is 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
PubChem CID67011277
Molecular FormulaC21H17ClFN7
Molecular Weight421.87 g/mol
Exact Mass421.12
IUPAC Name4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
SMILESNc1nccc(CC(c2ccc(Cl)cc2)(c2ccnc(N)n2)c2cccnc2F)n1
InChIInChI=1S/C21H17ClFN7/c22-14-5-3-13(4-6-14)21(16-2-1-9-26-18(16)23,17-8-11-28-20(25)30-17)12-15-7-10-27-19(24)29-15/h1-11H,12H2,(H2,24,27,29)(H2,25,28,30)
InChIKeyQBJSEBVKXFOCJF-UHFFFAOYSA-N
XLogP3.20
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine (CID 67011277) is 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine is Nc1nccc(CC(c2ccc(Cl)cc2)(c2ccnc(N)n2)c2cccnc2F)n1.
What is the InChIKey of 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine?
The InChIKey is QBJSEBVKXFOCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7/c22-14-5-3-13(4-6-14)21(16-2-1-9-26-18(16)23,17-8-11-28-20(25)30-17)12-15-7-10-27-19(24)29-15/h1-11H,12H2,(H2,24,27,29)(H2,25,28,30).
What are the key properties of 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine?
4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine has a molecular weight of 421.87 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67011277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).