N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

C33H41F6N5O3S — CID 25013595

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)c(C)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F6N5O3S/c1-6-43(19-24-9-7-8-10-24)30-26(13-21(2)22(3)42-30)20-44(31-40-17-29(18-41-31)47-11-12-48(5,45)46)23(4)25-14-27(32(34,35)36)16-28(15-25)33(37,38)39/h13-18,23-24H,6-12,19-20H2,1-5H3
InChIKeyBHVGNABOOFCYMP-UHFFFAOYSA-N
MW701.78 g/mol
LogP7.73
Rot. Bonds13

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25013595) has the molecular formula C33H41F6N5O3S and a molecular weight of 701.78 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25013595
Molecular FormulaC33H41F6N5O3S
Molecular Weight701.78 g/mol
Exact Mass701.28
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)c(C)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F6N5O3S/c1-6-43(19-24-9-7-8-10-24)30-26(13-21(2)22(3)42-30)20-44(31-40-17-29(18-41-31)47-11-12-48(5,45)46)23(4)25-14-27(32(34,35)36)16-28(15-25)33(37,38)39/h13-18,23-24H,6-12,19-20H2,1-5H3
InChIKeyBHVGNABOOFCYMP-UHFFFAOYSA-N
XLogP7.73
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 25013595) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1nc(C)c(C)cc1CN(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-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is BHVGNABOOFCYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F6N5O3S/c1-6-43(19-24-9-7-8-10-24)30-26(13-21(2)22(3)42-30)20-44(31-40-17-29(18-41-31)47-11-12-48(5,45)46)23(4)25-14-27(32(34,35)36)16-28(15-25)33(37,38)39/h13-18,23-24H,6-12,19-20H2,1-5H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 701.78 g/mol, XLogP of 7.73, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6-dimethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25013595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).