N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine

C28H35FN4S — CID 10227575

IUPACN-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCC(c3cccc(F)c3)CC2)n1)c1ccc(C(C)C)cc1SC
InChIInChI=1S/C28H35FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-11,16-19,21H,6,12-15H2,1-5H3
InChIKeyYJSLNQFMTGHWPC-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.31
Rot. Bonds7

About N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine

N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 10227575) has the molecular formula C28H35FN4S and a molecular weight of 478.68 g/mol. Its IUPAC name is N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID10227575
Molecular FormulaC28H35FN4S
Molecular Weight478.68 g/mol
Exact Mass478.26
IUPAC NameN-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCC(c3cccc(F)c3)CC2)n1)c1ccc(C(C)C)cc1SC
InChIInChI=1S/C28H35FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-11,16-19,21H,6,12-15H2,1-5H3
InChIKeyYJSLNQFMTGHWPC-UHFFFAOYSA-N
XLogP7.31
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine (CID 10227575) is N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine is CCN(c1nc(C)cc(N2CCC(c3cccc(F)c3)CC2)n1)c1ccc(C(C)C)cc1SC.
What is the InChIKey of N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is YJSLNQFMTGHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-11,16-19,21H,6,12-15H2,1-5H3.
What are the key properties of N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 478.68 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(3-fluorophenyl)piperidin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 10227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).