2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid

C45H54N10O10S2 — CID 126505091

About 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid

2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid (PubChem CID 126505091) has the molecular formula C45H54N10O10S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid
• PubChem CID: 126505091
• Molecular Formula: C45H54N10O10S2
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.35
• IUPAC Name: 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)C4CCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
• InChI: InChI=1S/C25H31N5O6S.C20H23N5O4S/c1-17-7-9-19(10-8-17)37(34,35)30-13-11-20-22(26-16-27-23(20)30)29(15-21(31)32)18-6-5-12-28(14-18)24(33)36-25(2,3)4;1-14-4-6-16(7-5-14)30(28,29)25-10-8-17-19(22-13-23-20(17)25)24(12-18(26)27)15-3-2-9-21-11-15/h7-11,13,16,18H,5-6,12,14-15H2,1-4H3,(H,31,32);4-8,10,13,15,21H,2-3,9,11-12H2,1H3,(H,26,27)/t18-;/m1./s1
• InChIKey: CCLNJGXGLKUQCC-GMUIIQOCSA-N
• XLogP: 4.89
• TPSA: 252.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid?

The IUPAC name of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid (CID 126505091) is 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid.

What is the SMILES notation for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid?

The canonical SMILES for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)C4CCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.

What is the InChIKey of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid?

The InChIKey is CCLNJGXGLKUQCC-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H31N5O6S.C20H23N5O4S/c1-17-7-9-19(10-8-17)37(34,35)30-13-11-20-22(26-16-27-23(20)30)29(15-21(31)32)18-6-5-12-28(14-18)24(33)36-25(2,3)4;1-14-4-6-16(7-5-14)30(28,29)25-10-8-17-19(22-13-23-20(17)25)24(12-18(26)27)15-3-2-9-21-11-15/h7-11,13,16,18H,5-6,12,14-15H2,1-4H3,(H,31,32);4-8,10,13,15,21H,2-3,9,11-12H2,1H3,(H,26,27)/t18-;/m1./s1.

What are the key properties of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid?

2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid has a molecular weight of 959.12 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-3-ylamino]acetic acid is sourced from PubChem (CID 126505091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).