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

C33H41F6N5O3S — CID 25013593

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCc1ccc(CN(c2ncc(OCCS(C)(=O)=O)cn2)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(CC)CC2CCCC2)n1
InChIInChI=1S/C33H41F6N5O3S/c1-5-28-12-11-24(30(42-28)43(6-2)20-23-9-7-8-10-23)21-44(31-40-18-29(19-41-31)47-13-14-48(4,45)46)22(3)25-15-26(32(34,35)36)17-27(16-25)33(37,38)39/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3
InChIKeyZFSNZXJWXFPTKC-UHFFFAOYSA-N
MW701.78 g/mol
LogP7.68
Rot. Bonds14

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

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25013593) 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]-6-ethyl-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]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25013593
Molecular FormulaC33H41F6N5O3S
Molecular Weight701.78 g/mol
Exact Mass701.28
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCc1ccc(CN(c2ncc(OCCS(C)(=O)=O)cn2)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(CC)CC2CCCC2)n1
InChIInChI=1S/C33H41F6N5O3S/c1-5-28-12-11-24(30(42-28)43(6-2)20-23-9-7-8-10-23)21-44(31-40-18-29(19-41-31)47-13-14-48(4,45)46)22(3)25-15-26(32(34,35)36)17-27(16-25)33(37,38)39/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3
InChIKeyZFSNZXJWXFPTKC-UHFFFAOYSA-N
XLogP7.68
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-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]-6-ethyl-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]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 25013593) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-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]-6-ethyl-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]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCc1ccc(CN(c2ncc(OCCS(C)(=O)=O)cn2)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N(CC)CC2CCCC2)n1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is ZFSNZXJWXFPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F6N5O3S/c1-5-28-12-11-24(30(42-28)43(6-2)20-23-9-7-8-10-23)21-44(31-40-18-29(19-41-31)47-13-14-48(4,45)46)22(3)25-15-26(32(34,35)36)17-27(16-25)33(37,38)39/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 701.78 g/mol, XLogP of 7.68, 14 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]-6-ethyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25013593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).