N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine

C29H35FN4S — CID 57340109

IUPACN-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCC=C(c3cccc(F)c3)C2)n1)c1ccc(CC(C)C)cc1SC
InChIInChI=1S/C29H35FN4S/c1-6-34(26-13-12-22(15-20(2)3)17-27(26)35-5)29-31-21(4)16-28(32-29)33-14-8-10-24(19-33)23-9-7-11-25(30)18-23/h7,9-13,16-18,20H,6,8,14-15,19H2,1-5H3
InChIKeyNHTLBEYBUKBCCQ-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.30
Rot. Bonds8

About N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine

N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine (PubChem CID 57340109) has the molecular formula C29H35FN4S and a molecular weight of 490.69 g/mol. Its IUPAC name is N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine
PubChem CID57340109
Molecular FormulaC29H35FN4S
Molecular Weight490.69 g/mol
Exact Mass490.26
IUPAC NameN-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCC=C(c3cccc(F)c3)C2)n1)c1ccc(CC(C)C)cc1SC
InChIInChI=1S/C29H35FN4S/c1-6-34(26-13-12-22(15-20(2)3)17-27(26)35-5)29-31-21(4)16-28(32-29)33-14-8-10-24(19-33)23-9-7-11-25(30)18-23/h7,9-13,16-18,20H,6,8,14-15,19H2,1-5H3
InChIKeyNHTLBEYBUKBCCQ-UHFFFAOYSA-N
XLogP7.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine (CID 57340109) is N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine is CCN(c1nc(C)cc(N2CCC=C(c3cccc(F)c3)C2)n1)c1ccc(CC(C)C)cc1SC.
What is the InChIKey of N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine?
The InChIKey is NHTLBEYBUKBCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4S/c1-6-34(26-13-12-22(15-20(2)3)17-27(26)35-5)29-31-21(4)16-28(32-29)33-14-8-10-24(19-33)23-9-7-11-25(30)18-23/h7,9-13,16-18,20H,6,8,14-15,19H2,1-5H3.
What are the key properties of N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine?
N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine has a molecular weight of 490.69 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-[4-(2-methylpropyl)-2-methylsulfanylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 57340109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).