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

C20H20F2N8O3S — CID 90066524

IUPAC1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12
InChIInChI=1S/C20H20F2N8O3S/c1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32/h5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29)
InChIKeyRLPBWQMEGRVZQZ-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.19
Rot. Bonds5

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

1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (PubChem CID 90066524) has the molecular formula C20H20F2N8O3S and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
PubChem CID90066524
Molecular FormulaC20H20F2N8O3S
Molecular Weight490.50 g/mol
Exact Mass490.13
IUPAC Name1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12
InChIInChI=1S/C20H20F2N8O3S/c1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32/h5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29)
InChIKeyRLPBWQMEGRVZQZ-UHFFFAOYSA-N
XLogP2.19
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The IUPAC name of 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (CID 90066524) is 1-[5,6-difluoro-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-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.
What is the InChIKey of 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
The InChIKey is RLPBWQMEGRVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O3S/c1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32/h5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29).
What are the key properties of 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?
1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide has a molecular weight of 490.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 90066524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).