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1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide

C23H33F3N8OS — CID 155414805

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
SMILESCc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1
InChIInChI=1S/C23H33F3N8OS/c1-14-20(36-21(30-14)15-5-9-33(2)10-6-15)32-22-29-11-17(23(24,25)26)18(31-22)27-7-4-8-28-19(35)16-12-34(3)13-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,28,35)(H2,27,29,31,32)
InChIKeySKKFCMAXVGNGCC-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.29
Rot. Bonds9

About 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide

1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (PubChem CID 155414805) has the molecular formula C23H33F3N8OS and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
PubChem CID155414805
Molecular FormulaC23H33F3N8OS
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
SMILESCc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1
InChIInChI=1S/C23H33F3N8OS/c1-14-20(36-21(30-14)15-5-9-33(2)10-6-15)32-22-29-11-17(23(24,25)26)18(31-22)27-7-4-8-28-19(35)16-12-34(3)13-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,28,35)(H2,27,29,31,32)
InChIKeySKKFCMAXVGNGCC-UHFFFAOYSA-N
XLogP3.29
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (CID 155414805) is 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1.
What is the InChIKey of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?
The InChIKey is SKKFCMAXVGNGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8OS/c1-14-20(36-21(30-14)15-5-9-33(2)10-6-15)32-22-29-11-17(23(24,25)26)18(31-22)27-7-4-8-28-19(35)16-12-34(3)13-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,28,35)(H2,27,29,31,32).
What are the key properties of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?
1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is sourced from PubChem (CID 155414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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