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

C22H23F4N7O2S — CID 121408803

IUPAC6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CC(F)(F)OC(F)(F)C2)C3=O)n1
InChIInChI=1S/C22H23F4N7O2S/c1-20(2)17-13(18(34)33(20)9-8-32-11-21(23,24)35-22(25,26)12-32)10-15(36-17)14-4-6-27-19(29-14)30-16-5-7-28-31(16)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,29,30)
InChIKeyQRTOAWVDYBMFOG-UHFFFAOYSA-N
MW525.53 g/mol
LogP3.89
Rot. Bonds6

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

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one (PubChem CID 121408803) has the molecular formula C22H23F4N7O2S and a molecular weight of 525.53 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
PubChem CID121408803
Molecular FormulaC22H23F4N7O2S
Molecular Weight525.53 g/mol
Exact Mass525.16
IUPAC Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CC(F)(F)OC(F)(F)C2)C3=O)n1
InChIInChI=1S/C22H23F4N7O2S/c1-20(2)17-13(18(34)33(20)9-8-32-11-21(23,24)35-22(25,26)12-32)10-15(36-17)14-4-6-27-19(29-14)30-16-5-7-28-31(16)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,29,30)
InChIKeyQRTOAWVDYBMFOG-UHFFFAOYSA-N
XLogP3.89
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one (CID 121408803) is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one is Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CC(F)(F)OC(F)(F)C2)C3=O)n1.
What is the InChIKey of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one?
The InChIKey is QRTOAWVDYBMFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O2S/c1-20(2)17-13(18(34)33(20)9-8-32-11-21(23,24)35-22(25,26)12-32)10-15(36-17)14-4-6-27-19(29-14)30-16-5-7-28-31(16)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,29,30).
What are the key properties of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one?
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one has a molecular weight of 525.53 g/mol, XLogP of 3.89, 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]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).