6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine

C21H25ClFN5O — CID 135274101

IUPAC6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2F)cc1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C21H25ClFN5O/c1-12-5-14(8-24)19(27-21-7-20(22)25-13(2)26-21)6-17(12)16-3-4-28(9-18(16)23)15-10-29-11-15/h5-8,15-16,18,24H,3-4,9-11H2,1-2H3,(H,25,26,27)/b24-8+
InChIKeyVSTZURFWTHQISQ-KTZMUZOWSA-N
MW417.92 g/mol
LogP4.01
Rot. Bonds5

About 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine

6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine (PubChem CID 135274101) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine
PubChem CID135274101
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2F)cc1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C21H25ClFN5O/c1-12-5-14(8-24)19(27-21-7-20(22)25-13(2)26-21)6-17(12)16-3-4-28(9-18(16)23)15-10-29-11-15/h5-8,15-16,18,24H,3-4,9-11H2,1-2H3,(H,25,26,27)/b24-8+
InChIKeyVSTZURFWTHQISQ-KTZMUZOWSA-N
XLogP4.01
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine (CID 135274101) is 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2F)cc1Nc1cc(Cl)nc(C)n1.
What is the InChIKey of 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine?
The InChIKey is VSTZURFWTHQISQ-KTZMUZOWSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-12-5-14(8-24)19(27-21-7-20(22)25-13(2)26-21)6-17(12)16-3-4-28(9-18(16)23)15-10-29-11-15/h5-8,15-16,18,24H,3-4,9-11H2,1-2H3,(H,25,26,27)/b24-8+.
What are the key properties of 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine?
6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine has a molecular weight of 417.92 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylphenyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 135274101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).