ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone

C27H39N9O2S — CID 178052785

IUPACethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone
SMILESCC.CCc1nnc2cnc(N3CC(C)(C)c4c(N5CCN(C(=O)C6(C)CCS6=O)C(C)C5)ncnc43)cn12
InChIInChI=1S/C25H33N9O2S.C2H6/c1-6-17-29-30-18-11-26-19(13-33(17)18)34-14-24(3,4)20-21(27-15-28-22(20)34)31-8-9-32(16(2)12-31)23(35)25(5)7-10-37(25)36;1-2/h11,13,15-16H,6-10,12,14H2,1-5H3;1-2H3
InChIKeyYMGKGACASUUMDH-UHFFFAOYSA-N
MW553.74 g/mol
LogP2.88
Rot. Bonds4

About ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone

ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone (PubChem CID 178052785) has the molecular formula C27H39N9O2S and a molecular weight of 553.74 g/mol. Its IUPAC name is ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone.

Molecular Properties

Compound Nameethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone
PubChem CID178052785
Molecular FormulaC27H39N9O2S
Molecular Weight553.74 g/mol
Exact Mass553.29
IUPAC Nameethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone
SMILESCC.CCc1nnc2cnc(N3CC(C)(C)c4c(N5CCN(C(=O)C6(C)CCS6=O)C(C)C5)ncnc43)cn12
InChIInChI=1S/C25H33N9O2S.C2H6/c1-6-17-29-30-18-11-26-19(13-33(17)18)34-14-24(3,4)20-21(27-15-28-22(20)34)31-8-9-32(16(2)12-31)23(35)25(5)7-10-37(25)36;1-2/h11,13,15-16H,6-10,12,14H2,1-5H3;1-2H3
InChIKeyYMGKGACASUUMDH-UHFFFAOYSA-N
XLogP2.88
TPSA112.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone with MolForge

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Related Compounds

5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
CID 178052453
6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile
CID 178052976
2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
CID 176685209
6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile
CID 178052984
5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 178052709
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
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
[(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)-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
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

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone?
The IUPAC name of ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone (CID 178052785) is ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone.
What is the SMILES notation for ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone?
The canonical SMILES for ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone is CC.CCc1nnc2cnc(N3CC(C)(C)c4c(N5CCN(C(=O)C6(C)CCS6=O)C(C)C5)ncnc43)cn12.
What is the InChIKey of ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone?
The InChIKey is YMGKGACASUUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O2S.C2H6/c1-6-17-29-30-18-11-26-19(13-33(17)18)34-14-24(3,4)20-21(27-15-28-22(20)34)31-8-9-32(16(2)12-31)23(35)25(5)7-10-37(25)36;1-2/h11,13,15-16H,6-10,12,14H2,1-5H3;1-2H3.
What are the key properties of ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone?
ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone has a molecular weight of 553.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[7-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methyl-1-oxothietan-2-yl)methanone is sourced from PubChem (CID 178052785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).