6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

C23H26F3N7O2S — CID 121408877

IUPAC6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C23H26F3N7O2S/c1-22(2)19-14(20(34)33(22)7-6-32-8-10-35-11-9-32)12-16(36-19)18-15(23(24,25)26)13-27-21(30-18)29-17-4-5-28-31(17)3/h4-5,12-13H,6-11H2,1-3H3,(H,27,29,30)
InChIKeyNHRNHHSHQCMSJY-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.72
Rot. Bonds6

About 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408877) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408877
Molecular FormulaC23H26F3N7O2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C23H26F3N7O2S/c1-22(2)19-14(20(34)33(22)7-6-32-8-10-35-11-9-32)12-16(36-19)18-15(23(24,25)26)13-27-21(30-18)29-17-4-5-28-31(17)3/h4-5,12-13H,6-11H2,1-3H3,(H,27,29,30)
InChIKeyNHRNHHSHQCMSJY-UHFFFAOYSA-N
XLogP3.72
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one with MolForge

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Related Compounds

Temuterkib
CID 121408882
US10100058, Example 211
CID 134539877
US10100058, Example 229
CID 134539886
US10100058, Example 225
CID 134540086
5-(2-Methoxyethyl)-1-Methyl-2-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydropyrrolo[3,2-C]pyridin-4-One
CID 126480565
1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46230614
3-(2-fluorophenyl)-1-methyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231793
1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231856
US10100058, Example 36
CID 134539804
US10100058, Example 232
CID 134539755
US10100058, Example 334
CID 134539766
US10100058, Example 144
CID 134540056

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408877) is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is Cn1nccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1.
What is the InChIKey of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is NHRNHHSHQCMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c1-22(2)19-14(20(34)33(22)7-6-32-8-10-35-11-9-32)12-16(36-19)18-15(23(24,25)26)13-27-21(30-18)29-17-4-5-28-31(17)3/h4-5,12-13H,6-11H2,1-3H3,(H,27,29,30).
What are the key properties of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 521.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).