sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

C28H38IN10NaO8S2 — CID 159809448

About sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (PubChem CID 159809448) has the molecular formula C28H38IN10NaO8S2 and a molecular weight of 856.70 g/mol. Its IUPAC name is sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
• PubChem CID: 159809448
• Molecular Formula: C28H38IN10NaO8S2
• Molecular Weight: 856.70 g/mol
• Exact Mass: 856.13
• IUPAC Name: sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
• SMILES: COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(C)(=O)=O.CS(=O)[O-].[Na+]
• InChI: InChI=1S/C14H19N5O4S.C13H16IN5O2.CH4O2S.Na/c1-7(2)11-8(23-9-6-17-14(16)19-12(9)15)5-10(24(4,20)21)13(18-11)22-3;1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;1-4(2)3;/h5-7H,1-4H3,(H4,15,16,17,19);4-6H,1-3H3,(H4,15,16,17,19);1H3,(H,2,3);/q;;;+1/p-1
• InChIKey: NKVJEZWJAYNEQC-UHFFFAOYSA-M
• XLogP: 0.43
• TPSA: 292.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.70
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The IUPAC name of sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (CID 159809448) is sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.

What is the SMILES notation for sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The canonical SMILES for sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(C)(=O)=O.CS(=O)[O-].[Na+].

What is the InChIKey of sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The InChIKey is NKVJEZWJAYNEQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N5O4S.C13H16IN5O2.CH4O2S.Na/c1-7(2)11-8(23-9-6-17-14(16)19-12(9)15)5-10(24(4,20)21)13(18-11)22-3;1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;1-4(2)3;/h5-7H,1-4H3,(H4,15,16,17,19);4-6H,1-3H3,(H4,15,16,17,19);1H3,(H,2,3);/q;;;+1/p-1.

What are the key properties of sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine has a molecular weight of 856.70 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 159809448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).