N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane

C22H30ClF3N8S — CID 170639653

About N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane

N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane (PubChem CID 170639653) has the molecular formula C22H30ClF3N8S and a molecular weight of 531.05 g/mol. Its IUPAC name is N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
• PubChem CID: 170639653
• Molecular Formula: C22H30ClF3N8S
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
• SMILES: CC.CCn1cc(-c2nc(NC3CCN(Sc4cnc(CCl)n4C)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C20H24ClF3N8S.C2H6/c1-3-31-12-13(9-27-31)18-15(20(22,23)24)10-26-19(29-18)28-14-4-6-32(7-5-14)33-17-11-25-16(8-21)30(17)2;1-2/h9-12,14H,3-8H2,1-2H3,(H,26,28,29);1-2H3
• InChIKey: IDOUKTOOWOKIKL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane?

The IUPAC name of N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane (CID 170639653) is N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane.

What is the SMILES notation for N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane?

The canonical SMILES for N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane is CC.CCn1cc(-c2nc(NC3CCN(Sc4cnc(CCl)n4C)CC3)ncc2C(F)(F)F)cn1.

What is the InChIKey of N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane?

The InChIKey is IDOUKTOOWOKIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N8S.C2H6/c1-3-31-12-13(9-27-31)18-15(20(22,23)24)10-26-19(29-18)28-14-4-6-32(7-5-14)33-17-11-25-16(8-21)30(17)2;1-2/h9-12,14H,3-8H2,1-2H3,(H,26,28,29);1-2H3.

What are the key properties of N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane?

N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane has a molecular weight of 531.05 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 170639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).