4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

C29H38N4O3S — CID 165017775

IUPAC4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H38N4O3S/c1-22-20-30-28(31-25-10-12-26(13-11-25)36-17-16-33-14-5-6-15-33)32-27(22)19-23-8-7-9-24(18-23)21-37(34,35)29(2,3)4/h7-13,18,20H,5-6,14-17,19,21H2,1-4H3,(H,30,31,32)
InChIKeyKRSBZPQAEOFVMF-UHFFFAOYSA-N
MW522.72 g/mol
LogP5.31
Rot. Bonds10

About 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 165017775) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID165017775
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H38N4O3S/c1-22-20-30-28(31-25-10-12-26(13-11-25)36-17-16-33-14-5-6-15-33)32-27(22)19-23-8-7-9-24(18-23)21-37(34,35)29(2,3)4/h7-13,18,20H,5-6,14-17,19,21H2,1-4H3,(H,30,31,32)
InChIKeyKRSBZPQAEOFVMF-UHFFFAOYSA-N
XLogP5.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683
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
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
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-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 165017775) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is KRSBZPQAEOFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-22-20-30-28(31-25-10-12-26(13-11-25)36-17-16-33-14-5-6-15-33)32-27(22)19-23-8-7-9-24(18-23)21-37(34,35)29(2,3)4/h7-13,18,20H,5-6,14-17,19,21H2,1-4H3,(H,30,31,32).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 522.72 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 165017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).