(3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C118H122Cl3F2N33O7S — CID 162205009

About (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

(3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 162205009) has the molecular formula C118H122Cl3F2N33O7S and a molecular weight of 2290.92 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 162205009
• Molecular Formula: C118H122Cl3F2N33O7S
• Molecular Weight: 2290.92 g/mol
• Exact Mass: 2287.90
• IUPAC Name: (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1)c1ccc(Cl)cc1.C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1)c1ccc(F)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)CS(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)cc1.Cn1cc(-c2cc3c(N4CCN(C(=O)CCc5ccc(Cl)cc5)CC4)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(N4CCN(C(=O)Cc5ccc(F)cc5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C25H24ClN5O3S.C24H26ClN7O.C24H26FN7O.C23H24ClN7O.C22H22FN7O/c1-17-2-4-18(5-3-17)22-14-21-24(29-22)27-16-28-25(21)31-12-10-30(11-13-31)23(32)15-35(33,34)20-8-6-19(26)7-9-20;2*1-16(17-3-5-19(25)6-4-17)11-22(33)31-7-9-32(10-8-31)24-20-12-21(18-13-28-30(2)14-18)29-23(20)26-15-27-24;1-29-14-17(13-27-29)20-12-19-22(28-20)25-15-26-23(19)31-10-8-30(9-11-31)21(32)7-4-16-2-5-18(24)6-3-16;1-28-13-16(12-26-28)19-11-18-21(27-19)24-14-25-22(18)30-8-6-29(7-9-30)20(31)10-15-2-4-17(23)5-3-15/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,29);2*3-6,12-16H,7-11H2,1-2H3,(H,26,27,29);2-3,5-6,12-15H,4,7-11H2,1H3,(H,25,26,28);2-5,11-14H,6-10H2,1H3,(H,24,25,27)/t;2*16-;;/m.11../s1
• InChIKey: ZSBQAPHOAYVCLZ-FAXBQKISSA-N
• XLogP: 16.59
• TPSA: 431.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.92
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 162205009) is (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1)c1ccc(Cl)cc1.C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1)c1ccc(F)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)CS(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)cc1.Cn1cc(-c2cc3c(N4CCN(C(=O)CCc5ccc(Cl)cc5)CC4)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(N4CCN(C(=O)Cc5ccc(F)cc5)CC4)ncnc3[nH]2)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is ZSBQAPHOAYVCLZ-FAXBQKISSA-N. The full InChI is InChI=1S/C25H24ClN5O3S.C24H26ClN7O.C24H26FN7O.C23H24ClN7O.C22H22FN7O/c1-17-2-4-18(5-3-17)22-14-21-24(29-22)27-16-28-25(21)31-12-10-30(11-13-31)23(32)15-35(33,34)20-8-6-19(26)7-9-20;2*1-16(17-3-5-19(25)6-4-17)11-22(33)31-7-9-32(10-8-31)24-20-12-21(18-13-28-30(2)14-18)29-23(20)26-15-27-24;1-29-14-17(13-27-29)20-12-19-22(28-20)25-15-26-23(19)31-10-8-30(9-11-31)21(32)7-4-16-2-5-18(24)6-3-16;1-28-13-16(12-26-28)19-11-18-21(27-19)24-14-25-22(18)30-8-6-29(7-9-30)20(31)10-15-2-4-17(23)5-3-15/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,29);2*3-6,12-16H,7-11H2,1-2H3,(H,26,27,29);2-3,5-6,12-15H,4,7-11H2,1H3,(H,25,26,28);2-5,11-14H,6-10H2,1H3,(H,24,25,27)/t;2*16-;;/m.11../s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

(3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 2290.92 g/mol, XLogP of 16.59, 24 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-(4-chlorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)sulfonyl-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-3-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;2-(4-fluorophenyl)-1-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).