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

IUPACN-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
SMILESCC.CCn1cc(-c2nc(NC3CCN(Sc4cnc(CCl)n4C)CC3)ncc2C(F)(F)F)cn1
InChIInChI=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
InChIKeyIDOUKTOOWOKIKL-UHFFFAOYSA-N
MW531.05 g/mol
LogP5.46
Rot. Bonds7

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 NameN-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
PubChem CID170639653
Molecular FormulaC22H30ClF3N8S
Molecular Weight531.05 g/mol
Exact Mass530.20
IUPAC NameN-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
SMILESCC.CCn1cc(-c2nc(NC3CCN(Sc4cnc(CCl)n4C)CC3)ncc2C(F)(F)F)cn1
InChIInChI=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
InChIKeyIDOUKTOOWOKIKL-UHFFFAOYSA-N
XLogP5.46
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).