2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C24H30FN7O3S — CID 58235677

IUPAC2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C24H30FN7O3S/c1-4-35-21-15-17(32-13-11-31(3)12-14-32)9-10-19(21)29-24-27-16-18(25)23(30-24)28-20-7-5-6-8-22(20)36(33,34)26-2/h5-10,15-16,26H,4,11-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyWDGYRAJYBZYCIU-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.16
Rot. Bonds9

About 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235677) has the molecular formula C24H30FN7O3S and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID58235677
Molecular FormulaC24H30FN7O3S
Molecular Weight515.62 g/mol
Exact Mass515.21
IUPAC Name2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C24H30FN7O3S/c1-4-35-21-15-17(32-13-11-31(3)12-14-32)9-10-19(21)29-24-27-16-18(25)23(30-24)28-20-7-5-6-8-22(20)36(33,34)26-2/h5-10,15-16,26H,4,11-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyWDGYRAJYBZYCIU-UHFFFAOYSA-N
XLogP3.16
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.16
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-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235677) is 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is WDGYRAJYBZYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3S/c1-4-35-21-15-17(32-13-11-31(3)12-14-32)9-10-19(21)29-24-27-16-18(25)23(30-24)28-20-7-5-6-8-22(20)36(33,34)26-2/h5-10,15-16,26H,4,11-14H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 515.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).