N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C26H29F4N7O2S — CID 138551434

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1
InChIInChI=1S/C26H29F4N7O2S/c1-15-14-37(5-4-35(15)3)21-11-19(27)18(17-12-31-25(32-13-17)36-6-8-39-9-7-36)10-20(21)34-24(38)22-23(26(28,29)30)33-16(2)40-22/h10-13,15H,4-9,14H2,1-3H3,(H,34,38)/t15-/m0/s1
InChIKeyJIQDKYPMGHRZCX-HNNXBMFYSA-N
MW579.62 g/mol
LogP4.30
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 138551434) has the molecular formula C26H29F4N7O2S and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID138551434
Molecular FormulaC26H29F4N7O2S
Molecular Weight579.62 g/mol
Exact Mass579.20
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1
InChIInChI=1S/C26H29F4N7O2S/c1-15-14-37(5-4-35(15)3)21-11-19(27)18(17-12-31-25(32-13-17)36-6-8-39-9-7-36)10-20(21)34-24(38)22-23(26(28,29)30)33-16(2)40-22/h10-13,15H,4-9,14H2,1-3H3,(H,34,38)/t15-/m0/s1
InChIKeyJIQDKYPMGHRZCX-HNNXBMFYSA-N
XLogP4.30
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 138551434) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JIQDKYPMGHRZCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29F4N7O2S/c1-15-14-37(5-4-35(15)3)21-11-19(27)18(17-12-31-25(32-13-17)36-6-8-39-9-7-36)10-20(21)34-24(38)22-23(26(28,29)30)33-16(2)40-22/h10-13,15H,4-9,14H2,1-3H3,(H,34,38)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138551434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).