1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide

C20H21FN8O3S — CID 90066554

IUPAC1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12
InChIInChI=1S/C20H21FN8O3S/c1-10-24-7-12(8-25-10)32-20-27-18-16(14-5-11(21)6-15(23-2)17(14)26-18)19(28-20)29-4-3-13(9-29)33(22,30)31/h5-8,13,23H,3-4,9H2,1-2H3,(H2,22,30,31)(H,26,27,28)
InChIKeyQJZVKEHDXFTZQW-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.05
Rot. Bonds5

About 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide

1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (PubChem CID 90066554) has the molecular formula C20H21FN8O3S and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
PubChem CID90066554
Molecular FormulaC20H21FN8O3S
Molecular Weight472.51 g/mol
Exact Mass472.14
IUPAC Name1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12
InChIInChI=1S/C20H21FN8O3S/c1-10-24-7-12(8-25-10)32-20-27-18-16(14-5-11(21)6-15(23-2)17(14)26-18)19(28-20)29-4-3-13(9-29)33(22,30)31/h5-8,13,23H,3-4,9H2,1-2H3,(H2,22,30,31)(H,26,27,28)
InChIKeyQJZVKEHDXFTZQW-UHFFFAOYSA-N
XLogP2.05
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The IUPAC name of 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (CID 90066554) is 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.
What is the InChIKey of 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The InChIKey is QJZVKEHDXFTZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O3S/c1-10-24-7-12(8-25-10)32-20-27-18-16(14-5-11(21)6-15(23-2)17(14)26-18)19(28-20)29-4-3-13(9-29)33(22,30)31/h5-8,13,23H,3-4,9H2,1-2H3,(H2,22,30,31)(H,26,27,28).
What are the key properties of 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide has a molecular weight of 472.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 90066554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).