2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)

C100H121N25O16S4 — CID 158992288

About 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)

2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid) (PubChem CID 158992288) has the molecular formula C100H121N25O16S4 and a molecular weight of 2057.49 g/mol. Its IUPAC name is 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid).

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)
• PubChem CID: 158992288
• Molecular Formula: C100H121N25O16S4
• Molecular Weight: 2057.49 g/mol
• Exact Mass: 2055.83
• IUPAC Name: 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)
• SMILES: Cc1ccc(NC(=O)Nc2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1
• InChI: InChI=1S/C25H31N7O4S.3C25H30N6O4S/c1-19-3-6-22(17-23(19)30-24-26-9-2-10-27-24)29-25(33)28-21-7-4-20(5-8-21)18-32-13-11-31(12-14-32)15-16-37(34,35)36;3*1-19-3-8-22(17-23(19)29-25-26-9-2-10-27-25)28-24(32)21-6-4-20(5-7-21)18-31-13-11-30(12-14-31)15-16-36(33,34)35/h2-10,17H,11-16,18H2,1H3,(H,26,27,30)(H2,28,29,33)(H,34,35,36);3*2-10,17H,11-16,18H2,1H3,(H,28,32)(H,26,27,29)(H,33,34,35)
• InChIKey: JQHRDSNZTFSVEJ-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 523.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.49
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)?

The IUPAC name of 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid) (CID 158992288) is 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid).

What is the SMILES notation for 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)?

The canonical SMILES for 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid) is Cc1ccc(NC(=O)Nc2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CCS(=O)(=O)O)CC3)cc2)cc1Nc1ncccn1.

What is the InChIKey of 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)?

The InChIKey is JQHRDSNZTFSVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S.3C25H30N6O4S/c1-19-3-6-22(17-23(19)30-24-26-9-2-10-27-24)29-25(33)28-21-7-4-20(5-8-21)18-32-13-11-31(12-14-32)15-16-37(34,35)36;3*1-19-3-8-22(17-23(19)29-25-26-9-2-10-27-25)28-24(32)21-6-4-20(5-7-21)18-31-13-11-30(12-14-31)15-16-36(33,34)35/h2-10,17H,11-16,18H2,1H3,(H,26,27,30)(H2,28,29,33)(H,34,35,36);3*2-10,17H,11-16,18H2,1H3,(H,28,32)(H,26,27,29)(H,33,34,35).

What are the key properties of 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid)?

2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid) has a molecular weight of 2057.49 g/mol, XLogP of 11.54, 36 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoylamino]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid;tris(2-[4-[[4-[[4-methyl-3-(pyrimidin-2-ylamino)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid) is sourced from PubChem (CID 158992288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).