N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

C32H37BrF6N4O3S — CID 25053912

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1cc(Br)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37BrF6N4O3S/c1-4-42(19-22-7-5-6-8-22)29-16-27(33)10-9-23(29)20-43(30-40-17-28(18-41-30)46-11-12-47(3,44)45)21(2)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3
InChIKeyCWKNPEGWPPMUJS-UHFFFAOYSA-N
MW751.63 g/mol
LogP8.48
Rot. Bonds13

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25053912) has the molecular formula C32H37BrF6N4O3S and a molecular weight of 751.63 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25053912
Molecular FormulaC32H37BrF6N4O3S
Molecular Weight751.63 g/mol
Exact Mass750.17
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1cc(Br)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37BrF6N4O3S/c1-4-42(19-22-7-5-6-8-22)29-16-27(33)10-9-23(29)20-43(30-40-17-28(18-41-30)46-11-12-47(3,44)45)21(2)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3
InChIKeyCWKNPEGWPPMUJS-UHFFFAOYSA-N
XLogP8.48
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.63
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The IUPAC name of 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) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1cc(Br)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is CWKNPEGWPPMUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrF6N4O3S/c1-4-42(19-22-7-5-6-8-22)29-16-27(33)10-9-23(29)20-43(30-40-17-28(18-41-30)46-11-12-47(3,44)45)21(2)24-13-25(31(34,35)36)15-26(14-24)32(37,38)39/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 751.63 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[4-bromo-2-[cyclopentylmethyl(ethyl)amino]phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25053912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).