N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

C33H46N4O3S — CID 70916755

IUPACN-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1cc(C)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C33H46N4O3S/c1-7-36(22-28-10-8-9-11-28)32-19-24(2)12-13-29(32)23-37(27(5)30-17-25(3)16-26(4)18-30)33-34-20-31(21-35-33)40-14-15-41(6,38)39/h12-13,16-21,27-28H,7-11,14-15,22-23H2,1-6H3
InChIKeyKAIXFDKCDATOEZ-UHFFFAOYSA-N
MW578.82 g/mol
LogP6.61
Rot. Bonds13

About N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 70916755) has the molecular formula C33H46N4O3S and a molecular weight of 578.82 g/mol. Its IUPAC name is N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID70916755
Molecular FormulaC33H46N4O3S
Molecular Weight578.82 g/mol
Exact Mass578.33
IUPAC NameN-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1cc(C)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C33H46N4O3S/c1-7-36(22-28-10-8-9-11-28)32-19-24(2)12-13-29(32)23-37(27(5)30-17-25(3)16-26(4)18-30)33-34-20-31(21-35-33)40-14-15-41(6,38)39/h12-13,16-21,27-28H,7-11,14-15,22-23H2,1-6H3
InChIKeyKAIXFDKCDATOEZ-UHFFFAOYSA-N
XLogP6.61
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
CID 25013096
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
CID 25013256
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-methylquinolin-2-amine
CID 25013424
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylpyridin-3-yl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 25013425
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylpyridin-3-yl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 25013426
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethylpyridin-3-yl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 25013592
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethylpyridin-3-yl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 25013593
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethylpyridin-3-yl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 25013595
3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
CID 25013753
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
CID 25013913
N-{1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-N-({2-[(cyclopentylmethyl)(ethyl)amino]-5-(trifluoromethyl)phenyl}methyl)-5-[2-(methylsulfonyl)ethoxy]pyrimidin-2-amine
CID 25022380
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 25053912

Frequently Asked Questions

What is the IUPAC name of N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 70916755) is N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1cc(C)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C)cc(C)c1.
What is the InChIKey of N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is KAIXFDKCDATOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O3S/c1-7-36(22-28-10-8-9-11-28)32-19-24(2)12-13-29(32)23-37(27(5)30-17-25(3)16-26(4)18-30)33-34-20-31(21-35-33)40-14-15-41(6,38)39/h12-13,16-21,27-28H,7-11,14-15,22-23H2,1-6H3.
What are the key properties of N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 578.82 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 70916755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).