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

C28H38BrN10NaO6S4 — CID 157211708

IUPACsodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1Br.COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(C)(=O)=O.CS(=O)[O-].[Na+]
InChIInChI=1S/C14H19N5O3S2.C13H16BrN5OS.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
InChIKeyARYQHTQAORDFGN-UHFFFAOYSA-M
MW841.84 g/mol
LogP1.30
Rot. Bonds9

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

sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine (PubChem CID 157211708) has the molecular formula C28H38BrN10NaO6S4 and a molecular weight of 841.84 g/mol. Its IUPAC name is sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Namesodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine
PubChem CID157211708
Molecular FormulaC28H38BrN10NaO6S4
Molecular Weight841.84 g/mol
Exact Mass840.09
IUPAC Namesodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1Br.COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(C)(=O)=O.CS(=O)[O-].[Na+]
InChIInChI=1S/C14H19N5O3S2.C13H16BrN5OS.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
InChIKeyARYQHTQAORDFGN-UHFFFAOYSA-M
XLogP1.30
TPSA274.15 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.84
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine?
The IUPAC name of sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine (CID 157211708) is sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine.
What is the SMILES notation for sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine?
The canonical SMILES for sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine is COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1Br.COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(C)(=O)=O.CS(=O)[O-].[Na+].
What is the InChIKey of sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine?
The InChIKey is ARYQHTQAORDFGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N5O3S2.C13H16BrN5OS.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-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine?
sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine has a molecular weight of 841.84 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[(5-bromo-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine;methanesulfinate;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)sulfanyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157211708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).