2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C63H70ClF2N17O6S2 — CID 159464240

IUPAC2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H27FN6O3S.C19H21FN6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)37(35,36)33-13-11-23-25(29-17-30-26(23)33)31-21-6-3-12-32(16-21)24(34)15-28-20-5-2-4-19(27)14-20;20-13-3-1-4-14(9-13)22-10-17(27)26-8-2-5-15(11-26)25-19-16-6-7-21-18(16)23-12-24-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h2,4-5,7-11,13-14,17,21,28H,3,6,12,15-16H2,1H3,(H,29,30,31);1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H2,21,23,24,25);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1
InChIKeyFMJMLEYQRNMGID-PMALUPIDSA-N
MW1298.95 g/mol
LogP8.81
Rot. Bonds16

About 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 159464240) has the molecular formula C63H70ClF2N17O6S2 and a molecular weight of 1298.95 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID159464240
Molecular FormulaC63H70ClF2N17O6S2
Molecular Weight1298.95 g/mol
Exact Mass1297.48
IUPAC Name2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H27FN6O3S.C19H21FN6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)37(35,36)33-13-11-23-25(29-17-30-26(23)33)31-21-6-3-12-32(16-21)24(34)15-28-20-5-2-4-19(27)14-20;20-13-3-1-4-14(9-13)22-10-17(27)26-8-2-5-15(11-26)25-19-16-6-7-21-18(16)23-12-24-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h2,4-5,7-11,13-14,17,21,28H,3,6,12,15-16H2,1H3,(H,29,30,31);1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H2,21,23,24,25);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1
InChIKeyFMJMLEYQRNMGID-PMALUPIDSA-N
XLogP8.81
TPSA284.07 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.95
LogP ≤ 58.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride with MolForge

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Related Compounds

1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 171346473
3-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 57915900
3-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 57916086
N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]sulfonylanilino]acetamide
CID 68051343
2-[2-(dimethylsulfamoyl)-5-fluoroanilino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68051355
(2S)-N-ethyl-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]propanamide
CID 68252285
2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide
CID 87278395
2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890636
2-(4-Fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890637
2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890651
2-(3-Fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890653
2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890656

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 159464240) is 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is FMJMLEYQRNMGID-PMALUPIDSA-N. The full InChI is InChI=1S/C26H27FN6O3S.C19H21FN6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)37(35,36)33-13-11-23-25(29-17-30-26(23)33)31-21-6-3-12-32(16-21)24(34)15-28-20-5-2-4-19(27)14-20;20-13-3-1-4-14(9-13)22-10-17(27)26-8-2-5-15(11-26)25-19-16-6-7-21-18(16)23-12-24-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h2,4-5,7-11,13-14,17,21,28H,3,6,12,15-16H2,1H3,(H,29,30,31);1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H2,21,23,24,25);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1.
What are the key properties of 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 1298.95 g/mol, XLogP of 8.81, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 159464240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).