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

C22H25F2N7O2S — CID 121408884

IUPAC5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOC(F)(F)C2)C3=O)n1
InChIInChI=1S/C22H25F2N7O2S/c1-21(2)18-14(19(32)31(21)9-8-30-10-11-33-22(23,24)13-30)12-16(34-18)15-4-6-25-20(27-15)28-17-5-7-26-29(17)3/h4-7,12H,8-11,13H2,1-3H3,(H,25,27,28)
InChIKeyYDJBUEGMBIPPMF-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.30
Rot. Bonds6

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

5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one (PubChem CID 121408884) has the molecular formula C22H25F2N7O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
PubChem CID121408884
Molecular FormulaC22H25F2N7O2S
Molecular Weight489.55 g/mol
Exact Mass489.18
IUPAC Name5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
SMILESCn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOC(F)(F)C2)C3=O)n1
InChIInChI=1S/C22H25F2N7O2S/c1-21(2)18-14(19(32)31(21)9-8-30-10-11-33-22(23,24)13-30)12-16(34-18)15-4-6-25-20(27-15)28-17-5-7-26-29(17)3/h4-7,12H,8-11,13H2,1-3H3,(H,25,27,28)
InChIKeyYDJBUEGMBIPPMF-UHFFFAOYSA-N
XLogP3.30
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one (CID 121408884) is 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one is Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOC(F)(F)C2)C3=O)n1.
What is the InChIKey of 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?
The InChIKey is YDJBUEGMBIPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2S/c1-21(2)18-14(19(32)31(21)9-8-30-10-11-33-22(23,24)13-30)12-16(34-18)15-4-6-25-20(27-15)28-17-5-7-26-29(17)3/h4-7,12H,8-11,13H2,1-3H3,(H,25,27,28).
What are the key properties of 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?
5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one has a molecular weight of 489.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoromorpholin-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).