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

C32H39F6N5OS — CID 25013426

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)ccc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N5OS/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)44-12-13-45-4)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
InChIKeyPCSIYRBIDNIXQX-UHFFFAOYSA-N
MW655.75 g/mol
LogP8.74
Rot. Bonds13

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

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (PubChem CID 25013426) has the molecular formula C32H39F6N5OS and a molecular weight of 655.75 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-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-amine
PubChem CID25013426
Molecular FormulaC32H39F6N5OS
Molecular Weight655.75 g/mol
Exact Mass655.28
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1nc(C)ccc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F6N5OS/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)44-12-13-45-4)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
InChIKeyPCSIYRBIDNIXQX-UHFFFAOYSA-N
XLogP8.74
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-amine (CID 25013426) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1nc(C)ccc1CN(c1ncc(OCCSC)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-methylsulfanylethoxy)pyrimidin-2-amine?
The InChIKey is PCSIYRBIDNIXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F6N5OS/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)44-12-13-45-4)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-methylsulfanylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine has a molecular weight of 655.75 g/mol, XLogP of 8.74, 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-[[2-[cyclopentylmethyl(ethyl)amino]-6-methyl-3-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25013426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).