N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

C27H35N5O3S — CID 164848637

IUPACN-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35N5O3S/c1-20-19-28-26(29-22-10-12-23(13-11-22)35-17-16-32-14-5-6-15-32)30-25(20)21-8-7-9-24(18-21)36(33,34)31-27(2,3)4/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30)
InChIKeyPBFPIUDLBOJHOT-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.75
Rot. Bonds9

About N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 164848637) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID164848637
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35N5O3S/c1-20-19-28-26(29-22-10-12-23(13-11-22)35-17-16-32-14-5-6-15-32)30-25(20)21-8-7-9-24(18-21)36(33,34)31-27(2,3)4/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30)
InChIKeyPBFPIUDLBOJHOT-UHFFFAOYSA-N
XLogP4.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
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
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
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
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25256509
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
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683
5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 25256116
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (CID 164848637) is N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is PBFPIUDLBOJHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-20-19-28-26(29-22-10-12-23(13-11-22)35-17-16-32-14-5-6-15-32)30-25(20)21-8-7-9-24(18-21)36(33,34)31-27(2,3)4/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30).
What are the key properties of N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 509.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 164848637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).