4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine

C41H58N10OS — CID 143453057

IUPAC4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
SMILESCCCC(C)(Nc1ncc(C)c(Nc2cccc(SN3C(C)CCC3C)c2)n1)OCCN1CCC(c2cccc(Nc3nc(NC)ncc3C)c2)CC1
InChIInChI=1S/C41H58N10OS/c1-8-19-41(6,49-40-44-27-29(3)38(48-40)46-35-13-10-14-36(25-35)53-51-30(4)15-16-31(51)5)52-23-22-50-20-17-32(18-21-50)33-11-9-12-34(24-33)45-37-28(2)26-43-39(42-7)47-37/h9-14,24-27,30-32H,8,15-23H2,1-7H3,(H2,42,43,45,47)(H2,44,46,48,49)
InChIKeyILTBKISGBQTKFL-UHFFFAOYSA-N
MW739.05 g/mol
LogP9.12
Rot. Bonds16

About 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine

4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine (PubChem CID 143453057) has the molecular formula C41H58N10OS and a molecular weight of 739.05 g/mol. Its IUPAC name is 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
PubChem CID143453057
Molecular FormulaC41H58N10OS
Molecular Weight739.05 g/mol
Exact Mass738.45
IUPAC Name4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
SMILESCCCC(C)(Nc1ncc(C)c(Nc2cccc(SN3C(C)CCC3C)c2)n1)OCCN1CCC(c2cccc(Nc3nc(NC)ncc3C)c2)CC1
InChIInChI=1S/C41H58N10OS/c1-8-19-41(6,49-40-44-27-29(3)38(48-40)46-35-13-10-14-36(25-35)53-51-30(4)15-16-31(51)5)52-23-22-50-20-17-32(18-21-50)33-11-9-12-34(24-33)45-37-28(2)26-43-39(42-7)47-37/h9-14,24-27,30-32H,8,15-23H2,1-7H3,(H2,42,43,45,47)(H2,44,46,48,49)
InChIKeyILTBKISGBQTKFL-UHFFFAOYSA-N
XLogP9.12
TPSA115.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 162521119
N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
CID 145207967
N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 160744996
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
3-[[5-methyl-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]phenol
CID 143453173
4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
CID 166899433
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]pyrimidine-2,4-diamine
CID 163772582
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 143939143

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine (CID 143453057) is 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine is CCCC(C)(Nc1ncc(C)c(Nc2cccc(SN3C(C)CCC3C)c2)n1)OCCN1CCC(c2cccc(Nc3nc(NC)ncc3C)c2)CC1.
What is the InChIKey of 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine?
The InChIKey is ILTBKISGBQTKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N10OS/c1-8-19-41(6,49-40-44-27-29(3)38(48-40)46-35-13-10-14-36(25-35)53-51-30(4)15-16-31(51)5)52-23-22-50-20-17-32(18-21-50)33-11-9-12-34(24-33)45-37-28(2)26-43-39(42-7)47-37/h9-14,24-27,30-32H,8,15-23H2,1-7H3,(H2,42,43,45,47)(H2,44,46,48,49).
What are the key properties of 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine?
4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine has a molecular weight of 739.05 g/mol, XLogP of 9.12, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfanylanilino]-5-methylpyrimidin-2-yl]amino]pentan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 143453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).