N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

C28H27F3N6O2S — CID 54754636

IUPACN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C28H27F3N6O2S/c1-17-3-6-20(14-22(17)35-26(39)24-15-23-27(40-24)33-8-7-32-23)34-25(38)18-4-5-19(21(13-18)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15H,9-12,16H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyORRWAUWHNZGLPC-UHFFFAOYSA-N
MW568.63 g/mol
LogP5.27
Rot. Bonds6

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 54754636) has the molecular formula C28H27F3N6O2S and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID54754636
Molecular FormulaC28H27F3N6O2S
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C28H27F3N6O2S/c1-17-3-6-20(14-22(17)35-26(39)24-15-23-27(40-24)33-8-7-32-23)34-25(38)18-4-5-19(21(13-18)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15H,9-12,16H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyORRWAUWHNZGLPC-UHFFFAOYSA-N
XLogP5.27
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 54754636) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1.
What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is ORRWAUWHNZGLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2S/c1-17-3-6-20(14-22(17)35-26(39)24-15-23-27(40-24)33-8-7-32-23)34-25(38)18-4-5-19(21(13-18)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15H,9-12,16H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 54754636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).