N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide

C18H19F2N5O6S — CID 67065922

IUPACN-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide
SMILESCn1c(=O)c(F)c(Nc2ccc(NS(C)(=O)=O)cc2F)c2c(=O)n(CC(O)CO)cnc21
InChIInChI=1S/C18H19F2N5O6S/c1-24-16-13(17(28)25(8-21-16)6-10(27)7-26)15(14(20)18(24)29)22-12-4-3-9(5-11(12)19)23-32(2,30)31/h3-5,8,10,22-23,26-27H,6-7H2,1-2H3
InChIKeyLZCSTRFURDRQEM-UHFFFAOYSA-N
MW471.44 g/mol
LogP-0.16
Rot. Bonds7

About N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide

N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide (PubChem CID 67065922) has the molecular formula C18H19F2N5O6S and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide
PubChem CID67065922
Molecular FormulaC18H19F2N5O6S
Molecular Weight471.44 g/mol
Exact Mass471.10
IUPAC NameN-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide
SMILESCn1c(=O)c(F)c(Nc2ccc(NS(C)(=O)=O)cc2F)c2c(=O)n(CC(O)CO)cnc21
InChIInChI=1S/C18H19F2N5O6S/c1-24-16-13(17(28)25(8-21-16)6-10(27)7-26)15(14(20)18(24)29)22-12-4-3-9(5-11(12)19)23-32(2,30)31/h3-5,8,10,22-23,26-27H,6-7H2,1-2H3
InChIKeyLZCSTRFURDRQEM-UHFFFAOYSA-N
XLogP-0.16
TPSA155.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide (CID 67065922) is N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide is Cn1c(=O)c(F)c(Nc2ccc(NS(C)(=O)=O)cc2F)c2c(=O)n(CC(O)CO)cnc21.
What is the InChIKey of N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide?
The InChIKey is LZCSTRFURDRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O6S/c1-24-16-13(17(28)25(8-21-16)6-10(27)7-26)15(14(20)18(24)29)22-12-4-3-9(5-11(12)19)23-32(2,30)31/h3-5,8,10,22-23,26-27H,6-7H2,1-2H3.
What are the key properties of N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide?
N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide has a molecular weight of 471.44 g/mol, XLogP of -0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 67065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).