2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C25H32FN7O3S — CID 58235760

IUPAC2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C25H32FN7O3S/c1-5-36-22-14-17(33-13-12-18(16-33)32(3)4)10-11-20(22)30-25-28-15-19(26)24(31-25)29-21-8-6-7-9-23(21)37(34,35)27-2/h6-11,14-15,18,27H,5,12-13,16H2,1-4H3,(H2,28,29,30,31)/t18-/m0/s1
InChIKeyPVMSCHTZGYKSAN-SFHVURJKSA-N
MW529.64 g/mol
LogP3.55
Rot. Bonds10

About 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235760) has the molecular formula C25H32FN7O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID58235760
Molecular FormulaC25H32FN7O3S
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C25H32FN7O3S/c1-5-36-22-14-17(33-13-12-18(16-33)32(3)4)10-11-20(22)30-25-28-15-19(26)24(31-25)29-21-8-6-7-9-23(21)37(34,35)27-2/h6-11,14-15,18,27H,5,12-13,16H2,1-4H3,(H2,28,29,30,31)/t18-/m0/s1
InChIKeyPVMSCHTZGYKSAN-SFHVURJKSA-N
XLogP3.55
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.55
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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235760) is 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is PVMSCHTZGYKSAN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32FN7O3S/c1-5-36-22-14-17(33-13-12-18(16-33)32(3)4)10-11-20(22)30-25-28-15-19(26)24(31-25)29-21-8-6-7-9-23(21)37(34,35)27-2/h6-11,14-15,18,27H,5,12-13,16H2,1-4H3,(H2,28,29,30,31)/t18-/m0/s1.
What are the key properties of 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 529.64 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).