5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile

C26H25N9O2S — CID 156769541

IUPAC5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
SMILESCC[C@@H]1C[C@H](Nc2cnc(C#N)cn2)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12
InChIInChI=1S/C26H25N9O2S/c1-3-16-10-17(31-22-14-29-18(12-27)13-30-22)11-19(16)24-33-34-25-26(32-23-20(35(24)25)8-9-28-23)38(36,37)21-7-5-4-6-15(21)2/h4-9,13-14,16-17,19,28H,3,10-11H2,1-2H3,(H,30,31)/t16-,17+,19+/m1/s1
InChIKeyOXOBBAVBVQMVFE-AOIWGVFYSA-N
MW527.61 g/mol
LogP3.79
Rot. Bonds6

About 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile

5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile (PubChem CID 156769541) has the molecular formula C26H25N9O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
PubChem CID156769541
Molecular FormulaC26H25N9O2S
Molecular Weight527.61 g/mol
Exact Mass527.19
IUPAC Name5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
SMILESCC[C@@H]1C[C@H](Nc2cnc(C#N)cn2)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12
InChIInChI=1S/C26H25N9O2S/c1-3-16-10-17(31-22-14-29-18(12-27)13-30-22)11-19(16)24-33-34-25-26(32-23-20(35(24)25)8-9-28-23)38(36,37)21-7-5-4-6-15(21)2/h4-9,13-14,16-17,19,28H,3,10-11H2,1-2H3,(H,30,31)/t16-,17+,19+/m1/s1
InChIKeyOXOBBAVBVQMVFE-AOIWGVFYSA-N
XLogP3.79
TPSA154.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile with MolForge

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Related Compounds

(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfonamide
CID 136199050
6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455409
6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
CID 134456422
3-[4-[4-(4-Methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164620775
3-[1-[(4-Methylsulfonylphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136227352
4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162661250
5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455450
7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455453
7-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455601
6-[[7-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455952
6-[[7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134456076

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile (CID 156769541) is 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile is CC[C@@H]1C[C@H](Nc2cnc(C#N)cn2)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12.
What is the InChIKey of 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?
The InChIKey is OXOBBAVBVQMVFE-AOIWGVFYSA-N. The full InChI is InChI=1S/C26H25N9O2S/c1-3-16-10-17(31-22-14-29-18(12-27)13-30-22)11-19(16)24-33-34-25-26(32-23-20(35(24)25)8-9-28-23)38(36,37)21-7-5-4-6-15(21)2/h4-9,13-14,16-17,19,28H,3,10-11H2,1-2H3,(H,30,31)/t16-,17+,19+/m1/s1.
What are the key properties of 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?
5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile has a molecular weight of 527.61 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 156769541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).