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

C25H31FN8O3S — CID 178052481

IUPAC6-[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
SMILESCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N
InChIInChI=1S/C25H31FN8O3S/c1-15-8-19(31-30-18(15)9-27)34-13-24(4,5)20-21(28-14-29-22(20)34)32-10-17(3)33(11-16(32)2)23(35)25(12-26)6-7-38(25,36)37/h8,14,16-17H,6-7,10-13H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyKNDQZAJUOQMHLI-WAPIFTKLSA-N
MW542.64 g/mol
LogP1.83
Rot. Bonds4

About 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

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 (PubChem CID 178052481) has the molecular formula C25H31FN8O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID178052481
Molecular FormulaC25H31FN8O3S
Molecular Weight542.64 g/mol
Exact Mass542.22
IUPAC Name6-[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
SMILESCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N
InChIInChI=1S/C25H31FN8O3S/c1-15-8-19(31-30-18(15)9-27)34-13-24(4,5)20-21(28-14-29-22(20)34)32-10-17(3)33(11-16(32)2)23(35)25(12-26)6-7-38(25,36)37/h8,14,16-17H,6-7,10-13H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyKNDQZAJUOQMHLI-WAPIFTKLSA-N
XLogP1.83
TPSA136.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[(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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(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 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?
The InChIKey is KNDQZAJUOQMHLI-WAPIFTKLSA-N. The full InChI is InChI=1S/C25H31FN8O3S/c1-15-8-19(31-30-18(15)9-27)34-13-24(4,5)20-21(28-14-29-22(20)34)32-10-17(3)33(11-16(32)2)23(35)25(12-26)6-7-38(25,36)37/h8,14,16-17H,6-7,10-13H2,1-5H3/t16-,17+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 542.64 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).