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

C65H70ClF6N17O6S2 — CID 158659649

IUPAC7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C27H27F3N6O3S.C20H21F3N6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30;21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)29-8-2-5-15(11-29)28-19-16-6-7-24-18(16)26-12-27-19;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;/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34);1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H2,24,26,27,28);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1
InChIKeyPSNGKDFSRULCLV-PMALUPIDSA-N
MW1398.96 g/mol
LogP10.56
Rot. Bonds16

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

7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride (PubChem CID 158659649) has the molecular formula C65H70ClF6N17O6S2 and a molecular weight of 1398.96 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride
PubChem CID158659649
Molecular FormulaC65H70ClF6N17O6S2
Molecular Weight1398.96 g/mol
Exact Mass1397.47
IUPAC Name7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C27H27F3N6O3S.C20H21F3N6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30;21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)29-8-2-5-15(11-29)28-19-16-6-7-24-18(16)26-12-27-19;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;/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34);1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H2,24,26,27,28);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1
InChIKeyPSNGKDFSRULCLV-PMALUPIDSA-N
XLogP10.56
TPSA284.07 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001398.96
LogP ≤ 510.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride (CID 158659649) is 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cccc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride?
The InChIKey is PSNGKDFSRULCLV-PMALUPIDSA-N. The full InChI is InChI=1S/C27H27F3N6O3S.C20H21F3N6O.C18H21N5O2S.ClH/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30;21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)29-8-2-5-15(11-29)28-19-16-6-7-24-18(16)26-12-27-19;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;/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34);1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H2,24,26,27,28);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 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride?
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride has a molecular weight of 1398.96 g/mol, XLogP of 10.56, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride is sourced from PubChem (CID 158659649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).