N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C24H27FN6O4S — CID 67047553

IUPACN-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NCC)c4)ncc3F)cc21
InChIInChI=1S/C24H27FN6O4S/c1-4-10-31-19-11-16(8-9-20(19)35-14-22(31)32)28-23-18(25)13-26-24(30-23)29-17-7-6-15(3)21(12-17)36(33,34)27-5-2/h6-9,11-13,27H,4-5,10,14H2,1-3H3,(H2,26,28,29,30)
InChIKeyXAQKTZONMHCMKO-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.84
Rot. Bonds9

About N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 67047553) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID67047553
Molecular FormulaC24H27FN6O4S
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC NameN-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NCC)c4)ncc3F)cc21
InChIInChI=1S/C24H27FN6O4S/c1-4-10-31-19-11-16(8-9-20(19)35-14-22(31)32)28-23-18(25)13-26-24(30-23)29-17-7-6-15(3)21(12-17)36(33,34)27-5-2/h6-9,11-13,27H,4-5,10,14H2,1-3H3,(H2,26,28,29,30)
InChIKeyXAQKTZONMHCMKO-UHFFFAOYSA-N
XLogP3.84
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 67047553) is N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is CCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NCC)c4)ncc3F)cc21.
What is the InChIKey of N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is XAQKTZONMHCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-4-10-31-19-11-16(8-9-20(19)35-14-22(31)32)28-23-18(25)13-26-24(30-23)29-17-7-6-15(3)21(12-17)36(33,34)27-5-2/h6-9,11-13,27H,4-5,10,14H2,1-3H3,(H2,26,28,29,30).
What are the key properties of N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 514.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67047553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).