[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

C24H28F2N6O4S — CID 173133450

IUPAC[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(Nc2cccc(OC(=O)N(C)C)c2)n1
InChIInChI=1S/C24H28F2N6O4S/c1-6-32(7-2)23-27-15-20(31(5)37(34,35)21-12-11-16(25)13-19(21)26)22(29-23)28-17-9-8-10-18(14-17)36-24(33)30(3)4/h8-15H,6-7H2,1-5H3,(H,27,28,29)
InChIKeyHJOZDDRWSBSGAG-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.23
Rot. Bonds9

About [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 173133450) has the molecular formula C24H28F2N6O4S and a molecular weight of 534.59 g/mol. Its IUPAC name is [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID173133450
Molecular FormulaC24H28F2N6O4S
Molecular Weight534.59 g/mol
Exact Mass534.19
IUPAC Name[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(Nc2cccc(OC(=O)N(C)C)c2)n1
InChIInChI=1S/C24H28F2N6O4S/c1-6-32(7-2)23-27-15-20(31(5)37(34,35)21-12-11-16(25)13-19(21)26)22(29-23)28-17-9-8-10-18(14-17)36-24(33)30(3)4/h8-15H,6-7H2,1-5H3,(H,27,28,29)
InChIKeyHJOZDDRWSBSGAG-UHFFFAOYSA-N
XLogP4.23
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (CID 173133450) is [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(Nc2cccc(OC(=O)N(C)C)c2)n1.
What is the InChIKey of [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is HJOZDDRWSBSGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O4S/c1-6-32(7-2)23-27-15-20(31(5)37(34,35)21-12-11-16(25)13-19(21)26)22(29-23)28-17-9-8-10-18(14-17)36-24(33)30(3)4/h8-15H,6-7H2,1-5H3,(H,27,28,29).
What are the key properties of [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 534.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 173133450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).