4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile

C26H33FN8O3S — CID 178052675

IUPAC4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile
SMILESCCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N
InChIInChI=1S/C26H33FN8O3S/c1-6-18-9-20(32-31-19(18)10-28)35-14-25(4,5)21-22(29-15-30-23(21)35)33-11-17(3)34(12-16(33)2)24(36)26(13-27)7-8-39(26,37)38/h9,15-17H,6-8,11-14H2,1-5H3/t16-,17+,26?/m0/s1
InChIKeyQCYNAUWODMYHJL-NOVWKWNWSA-N
MW556.67 g/mol
LogP2.08
Rot. Bonds5

About 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile

4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile (PubChem CID 178052675) has the molecular formula C26H33FN8O3S and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile
PubChem CID178052675
Molecular FormulaC26H33FN8O3S
Molecular Weight556.67 g/mol
Exact Mass556.24
IUPAC Name4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile
SMILESCCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N
InChIInChI=1S/C26H33FN8O3S/c1-6-18-9-20(32-31-19(18)10-28)35-14-25(4,5)21-22(29-15-30-23(21)35)33-11-17(3)34(12-16(33)2)24(36)26(13-27)7-8-39(26,37)38/h9,15-17H,6-8,11-14H2,1-5H3/t16-,17+,26?/m0/s1
InChIKeyQCYNAUWODMYHJL-NOVWKWNWSA-N
XLogP2.08
TPSA136.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052481
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-ethylpyridazine-3-carbonitrile
CID 178052717
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052950
[(2R,5S)-4-[7-(1-ethyltriazolo[4,5-c]pyridin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-(fluoromethyl)-1,1-dioxothietan-2-yl]methanone
CID 178052506
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methoxypyridazine-4-carbonitrile
CID 178052572
5-[4-[(2S,5R)-2,5-dimethyl-4-(2-methyl-1,1-dioxothietane-2-carbonyl)piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile
CID 178052780
4-chloro-6-[4-[(2S,5R)-4-[(2R)-2-fluoro-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052760
5-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
CID 178052464
5-[4-[(2S,5R)-2,5-dimethyl-4-(2-methyl-1,1-dioxothietane-2-carbonyl)piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpyridine-3-carbonitrile
CID 178052757
3-cyclopropyloxy-5-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonitrile
CID 178052436
5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile
CID 178052851
[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone
CID 178052581

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile?
The IUPAC name of 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile (CID 178052675) is 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile is CCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N.
What is the InChIKey of 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile?
The InChIKey is QCYNAUWODMYHJL-NOVWKWNWSA-N. The full InChI is InChI=1S/C26H33FN8O3S/c1-6-18-9-20(32-31-19(18)10-28)35-14-25(4,5)21-22(29-15-30-23(21)35)33-11-17(3)34(12-16(33)2)24(36)26(13-27)7-8-39(26,37)38/h9,15-17H,6-8,11-14H2,1-5H3/t16-,17+,26?/m0/s1.
What are the key properties of 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile?
4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile has a molecular weight of 556.67 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 178052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).