3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

C26H35N7O3S — CID 122693977

IUPAC3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2N)c1
InChIInChI=1S/C26H35N7O3S/c1-26(2,3)32-37(34,35)22-8-6-7-20(17-22)29-24-23(27)18-28-25(31-24)30-19-9-11-21(12-10-19)36-16-15-33-13-4-5-14-33/h6-12,17-18,32H,4-5,13-16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyZPCCUWVIQCBBRF-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.10
Rot. Bonds10

About 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 122693977) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
PubChem CID122693977
Molecular FormulaC26H35N7O3S
Molecular Weight525.68 g/mol
Exact Mass525.25
IUPAC Name3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2N)c1
InChIInChI=1S/C26H35N7O3S/c1-26(2,3)32-37(34,35)22-8-6-7-20(17-22)29-24-23(27)18-28-25(31-24)30-19-9-11-21(12-10-19)36-16-15-33-13-4-5-14-33/h6-12,17-18,32H,4-5,13-16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyZPCCUWVIQCBBRF-UHFFFAOYSA-N
XLogP4.10
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[5-methyl-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 153456215
3-[[6-deuterio-2-[4-(2,2-dideuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456305
3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
CID 153456309
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (CID 122693977) is 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2N)c1.
What is the InChIKey of 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is ZPCCUWVIQCBBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-26(2,3)32-37(34,35)22-8-6-7-20(17-22)29-24-23(27)18-28-25(31-24)30-19-9-11-21(12-10-19)36-16-15-33-13-4-5-14-33/h6-12,17-18,32H,4-5,13-16,27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 525.68 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 122693977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).