N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide

C21H31F3N6OS — CID 169183682

IUPACN-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide
SMILESCCC(C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)NC(C)=O
InChIInChI=1S/C21H31F3N6OS/c1-6-13(2)19(27-15(4)31)25-11-14(3)18-17(21(22,23)24)12-26-20(29-18)28-16-7-9-30(32-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,27,31)(H,26,28,29)/b14-11+
InChIKeyHRCQRRUKJRARBL-SDNWHVSQSA-N
MW472.58 g/mol
LogP4.59
Rot. Bonds7

About N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide

N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide (PubChem CID 169183682) has the molecular formula C21H31F3N6OS and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide.

Molecular Properties

Compound NameN-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide
PubChem CID169183682
Molecular FormulaC21H31F3N6OS
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC NameN-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide
SMILESCCC(C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)NC(C)=O
InChIInChI=1S/C21H31F3N6OS/c1-6-13(2)19(27-15(4)31)25-11-14(3)18-17(21(22,23)24)12-26-20(29-18)28-16-7-9-30(32-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,27,31)(H,26,28,29)/b14-11+
InChIKeyHRCQRRUKJRARBL-SDNWHVSQSA-N
XLogP4.59
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide?
The IUPAC name of N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide (CID 169183682) is N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide.
What is the SMILES notation for N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide?
The canonical SMILES for N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide is CCC(C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)NC(C)=O.
What is the InChIKey of N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide?
The InChIKey is HRCQRRUKJRARBL-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H31F3N6OS/c1-6-13(2)19(27-15(4)31)25-11-14(3)18-17(21(22,23)24)12-26-20(29-18)28-16-7-9-30(32-5)10-8-16/h11-13,16H,6-10H2,1-5H3,(H,25,27,31)(H,26,28,29)/b14-11+.
What are the key properties of N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide?
N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide has a molecular weight of 472.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butan-2-yl-N-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]carbonimidoyl]acetamide is sourced from PubChem (CID 169183682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).