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

C30H38F3N5O2S — CID 24882904

IUPACN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cccc(C(F)(F)F)c1)c1ncc(OCCSC)cn1
InChIInChI=1S/C30H38F3N5O2S/c1-4-37(19-22-8-5-6-9-22)27-12-13-28(39-2)36-26(27)21-38(20-23-10-7-11-24(16-23)30(31,32)33)29-34-17-25(18-35-29)40-14-15-41-3/h7,10-13,16-18,22H,4-6,8-9,14-15,19-21H2,1-3H3
InChIKeyYXLUCZCLOKFFDU-UHFFFAOYSA-N
MW589.73 g/mol
LogP6.86
Rot. Bonds14

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

N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 24882904) has the molecular formula C30H38F3N5O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID24882904
Molecular FormulaC30H38F3N5O2S
Molecular Weight589.73 g/mol
Exact Mass589.27
IUPAC NameN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cccc(C(F)(F)F)c1)c1ncc(OCCSC)cn1
InChIInChI=1S/C30H38F3N5O2S/c1-4-37(19-22-8-5-6-9-22)27-12-13-28(39-2)36-26(27)21-38(20-23-10-7-11-24(16-23)30(31,32)33)29-34-17-25(18-35-29)40-14-15-41-3/h7,10-13,16-18,22H,4-6,8-9,14-15,19-21H2,1-3H3
InChIKeyYXLUCZCLOKFFDU-UHFFFAOYSA-N
XLogP6.86
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 24882904) is N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is CCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cccc(C(F)(F)F)c1)c1ncc(OCCSC)cn1.
What is the InChIKey of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is YXLUCZCLOKFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O2S/c1-4-37(19-22-8-5-6-9-22)27-12-13-28(39-2)36-26(27)21-38(20-23-10-7-11-24(16-23)30(31,32)33)29-34-17-25(18-35-29)40-14-15-41-3/h7,10-13,16-18,22H,4-6,8-9,14-15,19-21H2,1-3H3.
What are the key properties of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 589.73 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 24882904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).