5-[2-(6,6-difluoro-1,4-oxazepan-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one

C23H27F2N7O2S — CID 121408857

IUPAC5-[2-(6,6-difluoro-1,4-oxazepan-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(CCN2CCOCC(F)(F)C2)C3=O)n1
InChIInChI=1S/C23H27F2N7O2S/c1-22(2)19-15(20(33)32(22)9-8-31-10-11-34-14-23(24,25)13-31)12-17(35-19)16-4-6-26-21(28-16)29-18-5-7-27-30(18)3/h4-7,12H,8-11,13-14H2,1-3H3,(H,26,28,29)
InChIKeyASNFFALLZKXOJQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.34
Rot. Bonds6

About 5-[2-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-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 121408857) has the molecular formula C23H27F2N7O2S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[2-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
PubChem CID121408857
Molecular FormulaC23H27F2N7O2S
Molecular Weight503.58 g/mol
Exact Mass503.19
IUPAC Name5-[2-(6,6-difluoro-1,4-oxazepan-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(CCN2CCOCC(F)(F)C2)C3=O)n1
InChIInChI=1S/C23H27F2N7O2S/c1-22(2)19-15(20(33)32(22)9-8-31-10-11-34-14-23(24,25)13-31)12-17(35-19)16-4-6-26-21(28-16)29-18-5-7-27-30(18)3/h4-7,12H,8-11,13-14H2,1-3H3,(H,26,28,29)
InChIKeyASNFFALLZKXOJQ-UHFFFAOYSA-N
XLogP3.34
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(6,6-difluoro-1,4-oxazepan-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-4-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one (CID 121408857) is 5-[2-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-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(CCN2CCOCC(F)(F)C2)C3=O)n1.
What is the InChIKey of 5-[2-(6,6-difluoro-1,4-oxazepan-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 ASNFFALLZKXOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2S/c1-22(2)19-15(20(33)32(22)9-8-31-10-11-34-14-23(24,25)13-31)12-17(35-19)16-4-6-26-21(28-16)29-18-5-7-27-30(18)3/h4-7,12H,8-11,13-14H2,1-3H3,(H,26,28,29).
What are the key properties of 5-[2-(6,6-difluoro-1,4-oxazepan-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-(6,6-difluoro-1,4-oxazepan-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 503.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,6-difluoro-1,4-oxazepan-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 121408857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).