N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

C26H28FN5O5S — CID 59717013

IUPACN-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCCc1ccc(Nc2c3c(=O)n(CC)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H28FN5O5S/c1-6-16-11-12-20(19(27)13-16)28-23-21-22(15(3)24(33)30(23)4)32(26(35)31(7-2)25(21)34)18-10-8-9-17(14-18)29-38(5,36)37/h8-14,28-29H,6-7H2,1-5H3
InChIKeyXAVUVOODBBLWRD-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.00
Rot. Bonds7

About N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 59717013) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
PubChem CID59717013
Molecular FormulaC26H28FN5O5S
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC NameN-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCCc1ccc(Nc2c3c(=O)n(CC)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H28FN5O5S/c1-6-16-11-12-20(19(27)13-16)28-23-21-22(15(3)24(33)30(23)4)32(26(35)31(7-2)25(21)34)18-10-8-9-17(14-18)29-38(5,36)37/h8-14,28-29H,6-7H2,1-5H3
InChIKeyXAVUVOODBBLWRD-UHFFFAOYSA-N
XLogP3.00
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 59717013) is N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is CCc1ccc(Nc2c3c(=O)n(CC)c(=O)n(-c4cccc(NS(C)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is XAVUVOODBBLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-6-16-11-12-20(19(27)13-16)28-23-21-22(15(3)24(33)30(23)4)32(26(35)31(7-2)25(21)34)18-10-8-9-17(14-18)29-38(5,36)37/h8-14,28-29H,6-7H2,1-5H3.
What are the key properties of N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 541.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-ethyl-5-(4-ethyl-2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59717013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).