4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H29F3N6O5S — CID 66637335

IUPAC4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O3S.C2HF3O2/c1-32-20-6-4-5-19(17-20)26-22-11-12-24-23(28-22)27-18-7-9-21(10-8-18)33(30,31)25-13-16-29-14-2-3-15-29;3-2(4,5)1(6)7/h4-12,17,25H,2-3,13-16H2,1H3,(H2,24,26,27,28);(H,6,7)
InChIKeyZQSZORJIJYBQEA-UHFFFAOYSA-N
MW582.61 g/mol
LogP3.98
Rot. Bonds10

About 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66637335) has the molecular formula C25H29F3N6O5S and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID66637335
Molecular FormulaC25H29F3N6O5S
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC Name4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O3S.C2HF3O2/c1-32-20-6-4-5-19(17-20)26-22-11-12-24-23(28-22)27-18-7-9-21(10-8-18)33(30,31)25-13-16-29-14-2-3-15-29;3-2(4,5)1(6)7/h4-12,17,25H,2-3,13-16H2,1H3,(H2,24,26,27,28);(H,6,7)
InChIKeyZQSZORJIJYBQEA-UHFFFAOYSA-N
XLogP3.98
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66637335) is 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cccc(Nc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQSZORJIJYBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S.C2HF3O2/c1-32-20-6-4-5-19(17-20)26-22-11-12-24-23(28-22)27-18-7-9-21(10-8-18)33(30,31)25-13-16-29-14-2-3-15-29;3-2(4,5)1(6)7/h4-12,17,25H,2-3,13-16H2,1H3,(H2,24,26,27,28);(H,6,7).
What are the key properties of 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66637335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).