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

C25H32N8O4S — CID 178052572

IUPAC6-[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
SMILESCOc1nnc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)[C@@]3(C)CCS3(=O)=O)C[C@@H]2C)cc1C#N
InChIInChI=1S/C25H32N8O4S/c1-15-12-32(23(34)25(5)7-8-38(25,35)36)16(2)11-31(15)20-19-21(28-14-27-20)33(13-24(19,3)4)18-9-17(10-26)22(37-6)30-29-18/h9,14-16H,7-8,11-13H2,1-6H3/t15-,16+,25+/m0/s1
InChIKeyIBHNYNSPFVIAQW-JAUXOLPYSA-N
MW540.65 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 178052572) has the molecular formula C25H32N8O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID178052572
Molecular FormulaC25H32N8O4S
Molecular Weight540.65 g/mol
Exact Mass540.23
IUPAC Name6-[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
SMILESCOc1nnc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)[C@@]3(C)CCS3(=O)=O)C[C@@H]2C)cc1C#N
InChIInChI=1S/C25H32N8O4S/c1-15-12-32(23(34)25(5)7-8-38(25,35)36)16(2)11-31(15)20-19-21(28-14-27-20)33(13-24(19,3)4)18-9-17(10-26)22(37-6)30-29-18/h9,14-16H,7-8,11-13H2,1-6H3/t15-,16+,25+/m0/s1
InChIKeyIBHNYNSPFVIAQW-JAUXOLPYSA-N
XLogP1.58
TPSA145.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-(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
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]-3-fluoropyridine-2-carbonitrile
CID 178052780
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
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
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
[(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
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
4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052366
tert-butyl (2R,5S)-4-[7-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 178052857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nnc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)[C@@]3(C)CCS3(=O)=O)C[C@@H]2C)cc1C#N.
What is the InChIKey of 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?
The InChIKey is IBHNYNSPFVIAQW-JAUXOLPYSA-N. The full InChI is InChI=1S/C25H32N8O4S/c1-15-12-32(23(34)25(5)7-8-38(25,35)36)16(2)11-31(15)20-19-21(28-14-27-20)33(13-24(19,3)4)18-9-17(10-26)22(37-6)30-29-18/h9,14-16H,7-8,11-13H2,1-6H3/t15-,16+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.65 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).