2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C25H30FN7O4S — CID 58235602

IUPAC2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C25H30FN7O4S/c1-4-37-22-15-18(33-13-11-32(12-14-33)17(2)34)9-10-20(22)30-25-28-16-19(26)24(31-25)29-21-7-5-6-8-23(21)38(35,36)27-3/h5-10,15-16,27H,4,11-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyVGGQLWNZWZHPHN-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.08
Rot. Bonds9

About 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235602) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID58235602
Molecular FormulaC25H30FN7O4S
Molecular Weight543.63 g/mol
Exact Mass543.21
IUPAC Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C25H30FN7O4S/c1-4-37-22-15-18(33-13-11-32(12-14-33)17(2)34)9-10-20(22)30-25-28-16-19(26)24(31-25)29-21-7-5-6-8-23(21)38(35,36)27-3/h5-10,15-16,27H,4,11-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyVGGQLWNZWZHPHN-UHFFFAOYSA-N
XLogP3.08
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235602) is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is VGGQLWNZWZHPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c1-4-37-22-15-18(33-13-11-32(12-14-33)17(2)34)9-10-20(22)30-25-28-16-19(26)24(31-25)29-21-7-5-6-8-23(21)38(35,36)27-3/h5-10,15-16,27H,4,11-14H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 543.63 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).