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

C21H29F3N8O2S — CID 155414897

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

IUPACN-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
SMILESCc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1
InChIInChI=1S/C21H29F3N8O2S/c1-13-16(30-20(35-13)32-8-6-31(2)7-9-32)28-19-27-10-15(21(22,23)24)17(29-19)25-4-3-5-26-18(33)14-11-34-12-14/h10,14H,3-9,11-12H2,1-2H3,(H,26,33)(H2,25,27,28,29)
InChIKeyYNDWTWDCMZSJKL-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.32
Rot. Bonds9

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

N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (PubChem CID 155414897) has the molecular formula C21H29F3N8O2S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
PubChem CID155414897
Molecular FormulaC21H29F3N8O2S
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC NameN-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
SMILESCc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1
InChIInChI=1S/C21H29F3N8O2S/c1-13-16(30-20(35-13)32-8-6-31(2)7-9-32)28-19-27-10-15(21(22,23)24)17(29-19)25-4-3-5-26-18(33)14-11-34-12-14/h10,14H,3-9,11-12H2,1-2H3,(H,26,33)(H2,25,27,28,29)
InChIKeyYNDWTWDCMZSJKL-UHFFFAOYSA-N
XLogP2.32
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The IUPAC name of N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (CID 155414897) is N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.
What is the SMILES notation for N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The canonical SMILES for N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is Cc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1.
What is the InChIKey of N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
The InChIKey is YNDWTWDCMZSJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O2S/c1-13-16(30-20(35-13)32-8-6-31(2)7-9-32)28-19-27-10-15(21(22,23)24)17(29-19)25-4-3-5-26-18(33)14-11-34-12-14/h10,14H,3-9,11-12H2,1-2H3,(H,26,33)(H2,25,27,28,29).
What are the key properties of N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?
N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is sourced from PubChem (CID 155414897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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