5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide

C16H15ClFN7O3S — CID 25185876

IUPAC5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)nc1N
InChIInChI=1S/C16H15ClFN7O3S/c1-28-11-4-5-13(23-14(11)19)24-15-10(18)7-21-16(25-15)22-8-2-3-9(17)12(6-8)29(20,26)27/h2-7H,1H3,(H2,20,26,27)(H4,19,21,22,23,24,25)
InChIKeyIRELUTDVHDSULZ-UHFFFAOYSA-N
MW439.86 g/mol
LogP2.39
Rot. Bonds6

About 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide

5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide (PubChem CID 25185876) has the molecular formula C16H15ClFN7O3S and a molecular weight of 439.86 g/mol. Its IUPAC name is 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide
PubChem CID25185876
Molecular FormulaC16H15ClFN7O3S
Molecular Weight439.86 g/mol
Exact Mass439.06
IUPAC Name5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)nc1N
InChIInChI=1S/C16H15ClFN7O3S/c1-28-11-4-5-13(23-14(11)19)24-15-10(18)7-21-16(25-15)22-8-2-3-9(17)12(6-8)29(20,26)27/h2-7H,1H3,(H2,20,26,27)(H4,19,21,22,23,24,25)
InChIKeyIRELUTDVHDSULZ-UHFFFAOYSA-N
XLogP2.39
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide (CID 25185876) is 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide is COc1ccc(Nc2nc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)ncc2F)nc1N.
What is the InChIKey of 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide?
The InChIKey is IRELUTDVHDSULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7O3S/c1-28-11-4-5-13(23-14(11)19)24-15-10(18)7-21-16(25-15)22-8-2-3-9(17)12(6-8)29(20,26)27/h2-7H,1H3,(H2,20,26,27)(H4,19,21,22,23,24,25).
What are the key properties of 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide?
5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide has a molecular weight of 439.86 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 25185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).