3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine

C30H36F6N6O3S — CID 25013913

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F6N6O3S/c1-4-41(18-21-7-5-6-8-21)27-26(37-9-10-38-27)19-42(28-39-16-25(17-40-28)45-11-12-46(3,43)44)20(2)22-13-23(29(31,32)33)15-24(14-22)30(34,35)36/h9-10,13-17,20-21H,4-8,11-12,18-19H2,1-3H3
InChIKeyYUFQDVQSSAVQSU-UHFFFAOYSA-N
MW674.71 g/mol
LogP6.51
Rot. Bonds13

About 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine (PubChem CID 25013913) has the molecular formula C30H36F6N6O3S and a molecular weight of 674.71 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
PubChem CID25013913
Molecular FormulaC30H36F6N6O3S
Molecular Weight674.71 g/mol
Exact Mass674.25
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F6N6O3S/c1-4-41(18-21-7-5-6-8-21)27-26(37-9-10-38-27)19-42(28-39-16-25(17-40-28)45-11-12-46(3,43)44)20(2)22-13-23(29(31,32)33)15-24(14-22)30(34,35)36/h9-10,13-17,20-21H,4-8,11-12,18-19H2,1-3H3
InChIKeyYUFQDVQSSAVQSU-UHFFFAOYSA-N
XLogP6.51
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine (CID 25013913) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine.
What is the SMILES notation for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The canonical SMILES for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine is CCN(CC1CCCC1)c1nccnc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The InChIKey is YUFQDVQSSAVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O3S/c1-4-41(18-21-7-5-6-8-21)27-26(37-9-10-38-27)19-42(28-39-16-25(17-40-28)45-11-12-46(3,43)44)20(2)22-13-23(29(31,32)33)15-24(14-22)30(34,35)36/h9-10,13-17,20-21H,4-8,11-12,18-19H2,1-3H3.
What are the key properties of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine has a molecular weight of 674.71 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine is sourced from PubChem (CID 25013913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).