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

C32H39F6N5O3S — CID 25013425

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N5O3S/c1-5-42(19-23-8-6-7-9-23)29-24(11-10-21(2)41-29)20-43(30-39-17-28(18-40-30)46-12-13-47(4,44)45)22(3)25-14-26(31(33,34)35)16-27(15-25)32(36,37)38/h10-11,14-18,22-23H,5-9,12-13,19-20H2,1-4H3
InChIKeyRMYVVNLWDKDUBS-UHFFFAOYSA-N
MW687.75 g/mol
LogP7.43
Rot. Bonds13

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

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25013425) has the molecular formula C32H39F6N5O3S and a molecular weight of 687.75 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-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-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25013425
Molecular FormulaC32H39F6N5O3S
Molecular Weight687.75 g/mol
Exact Mass687.27
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)ccc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N5O3S/c1-5-42(19-23-8-6-7-9-23)29-24(11-10-21(2)41-29)20-43(30-39-17-28(18-40-30)46-12-13-47(4,44)45)22(3)25-14-26(31(33,34)35)16-27(15-25)32(36,37)38/h10-11,14-18,22-23H,5-9,12-13,19-20H2,1-4H3
InChIKeyRMYVVNLWDKDUBS-UHFFFAOYSA-N
XLogP7.43
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-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-methyl-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-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 25013425) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-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-methyl-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-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1nc(C)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-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is RMYVVNLWDKDUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F6N5O3S/c1-5-42(19-23-8-6-7-9-23)29-24(11-10-21(2)41-29)20-43(30-39-17-28(18-40-30)46-12-13-47(4,44)45)22(3)25-14-26(31(33,34)35)16-27(15-25)32(36,37)38/h10-11,14-18,22-23H,5-9,12-13,19-20H2,1-4H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 687.75 g/mol, XLogP of 7.43, 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]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).