N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine

C25H29FN4S — CID 143155688

IUPACN-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine
SMILESCSc1ccc(Nc2cc(N3CCC(c4ccc(C(C)C)cc4)CC3)ncn2)c(F)c1
InChIInChI=1S/C25H29FN4S/c1-17(2)18-4-6-19(7-5-18)20-10-12-30(13-11-20)25-15-24(27-16-28-25)29-23-9-8-21(31-3)14-22(23)26/h4-9,14-17,20H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyPBAHUFBPZDKAKK-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.59
Rot. Bonds6

About N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine

N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 143155688) has the molecular formula C25H29FN4S and a molecular weight of 436.60 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine
PubChem CID143155688
Molecular FormulaC25H29FN4S
Molecular Weight436.60 g/mol
Exact Mass436.21
IUPAC NameN-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine
SMILESCSc1ccc(Nc2cc(N3CCC(c4ccc(C(C)C)cc4)CC3)ncn2)c(F)c1
InChIInChI=1S/C25H29FN4S/c1-17(2)18-4-6-19(7-5-18)20-10-12-30(13-11-20)25-15-24(27-16-28-25)29-23-9-8-21(31-3)14-22(23)26/h4-9,14-17,20H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyPBAHUFBPZDKAKK-UHFFFAOYSA-N
XLogP6.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine (CID 143155688) is N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine is CSc1ccc(Nc2cc(N3CCC(c4ccc(C(C)C)cc4)CC3)ncn2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is PBAHUFBPZDKAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4S/c1-17(2)18-4-6-19(7-5-18)20-10-12-30(13-11-20)25-15-24(27-16-28-25)29-23-9-8-21(31-3)14-22(23)26/h4-9,14-17,20H,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 436.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylsulfanylphenyl)-6-[4-(4-propan-2-ylphenyl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 143155688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).