N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide

C21H33F3N6OS — CID 169183721

IUPACN'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
SMILESCCC(C)/C(=N\CCO)N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H33F3N6OS/c1-5-14(2)19(25-8-11-31)26-12-15(3)18-17(21(22,23)24)13-27-20(29-18)28-16-6-9-30(32-4)10-7-16/h12-14,16,31H,5-11H2,1-4H3,(H,25,26)(H,27,28,29)/b15-12+
InChIKeyPJZPJBQMPFIDPS-NTCAYCPXSA-N
MW474.60 g/mol
LogP4.04
Rot. Bonds9

About N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide

N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (PubChem CID 169183721) has the molecular formula C21H33F3N6OS and a molecular weight of 474.60 g/mol. Its IUPAC name is N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.

Molecular Properties

Compound NameN'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
PubChem CID169183721
Molecular FormulaC21H33F3N6OS
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC NameN'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
SMILESCCC(C)/C(=N\CCO)N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H33F3N6OS/c1-5-14(2)19(25-8-11-31)26-12-15(3)18-17(21(22,23)24)13-27-20(29-18)28-16-6-9-30(32-4)10-7-16/h12-14,16,31H,5-11H2,1-4H3,(H,25,26)(H,27,28,29)/b15-12+
InChIKeyPJZPJBQMPFIDPS-NTCAYCPXSA-N
XLogP4.04
TPSA85.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The IUPAC name of N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (CID 169183721) is N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.
What is the SMILES notation for N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The canonical SMILES for N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is CCC(C)/C(=N\CCO)N/C=C(\C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F.
What is the InChIKey of N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The InChIKey is PJZPJBQMPFIDPS-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H33F3N6OS/c1-5-14(2)19(25-8-11-31)26-12-15(3)18-17(21(22,23)24)13-27-20(29-18)28-16-6-9-30(32-4)10-7-16/h12-14,16,31H,5-11H2,1-4H3,(H,25,26)(H,27,28,29)/b15-12+.
What are the key properties of N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide has a molecular weight of 474.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxyethyl)-2-methyl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is sourced from PubChem (CID 169183721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).