[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium

C29H34IN10O3S+ — CID 143743746

About [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium

[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium (PubChem CID 143743746) has the molecular formula C29H34IN10O3S+ and a molecular weight of 729.63 g/mol. Its IUPAC name is [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium.

Molecular Properties

• Compound Name: [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
• PubChem CID: 143743746
• Molecular Formula: C29H34IN10O3S+
• Molecular Weight: 729.63 g/mol
• Exact Mass: 729.16
• IUPAC Name: [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
• SMILES: COc1cc(N2CCC(N3CCN(c4ncccn4)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)[IH+])n1
• InChI: InChI=1S/C29H34IN10O3S/c1-43-25-19-22(38-13-9-21(10-14-38)39-15-17-40(18-16-39)29-31-11-4-12-32-29)7-8-23(25)35-27-33-20-34-28(37-27)36-24-5-2-3-6-26(24)44(30,41)42/h2-8,11-12,19-21,30H,9-10,13-18H2,1H3,(H2,33,34,35,36,37)/q+1
• InChIKey: XVGOEJARUWCLHA-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 141.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium?

The IUPAC name of [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium (CID 143743746) is [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium.

What is the SMILES notation for [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium?

The canonical SMILES for [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium is COc1cc(N2CCC(N3CCN(c4ncccn4)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)[IH+])n1.

What is the InChIKey of [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium?

The InChIKey is XVGOEJARUWCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN10O3S/c1-43-25-19-22(38-13-9-21(10-14-38)39-15-17-40(18-16-39)29-31-11-4-12-32-29)7-8-23(25)35-27-33-20-34-28(37-27)36-24-5-2-3-6-26(24)44(30,41)42/h2-8,11-12,19-21,30H,9-10,13-18H2,1H3,(H2,33,34,35,36,37)/q+1.

What are the key properties of [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium?

[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium has a molecular weight of 729.63 g/mol, XLogP of -0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium is sourced from PubChem (CID 143743746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).