N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine

C22H27FN4O5S2 — CID 46701168

IUPACN-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H27FN4O5S2/c1-14-21(26-20-7-6-18(12-19(20)23)33(28,29)16-2-3-16)24-13-25-22(14)32-15-8-10-27(11-9-15)34(30,31)17-4-5-17/h6-7,12-13,15-17H,2-5,8-11H2,1H3,(H,24,25,26)
InChIKeyFJSFJYKJEGCPMP-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.94
Rot. Bonds8

About N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine

N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine (PubChem CID 46701168) has the molecular formula C22H27FN4O5S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine
PubChem CID46701168
Molecular FormulaC22H27FN4O5S2
Molecular Weight510.61 g/mol
Exact Mass510.14
IUPAC NameN-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H27FN4O5S2/c1-14-21(26-20-7-6-18(12-19(20)23)33(28,29)16-2-3-16)24-13-25-22(14)32-15-8-10-27(11-9-15)34(30,31)17-4-5-17/h6-7,12-13,15-17H,2-5,8-11H2,1H3,(H,24,25,26)
InChIKeyFJSFJYKJEGCPMP-UHFFFAOYSA-N
XLogP2.94
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine (CID 46701168) is N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine is Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine?
The InChIKey is FJSFJYKJEGCPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S2/c1-14-21(26-20-7-6-18(12-19(20)23)33(28,29)16-2-3-16)24-13-25-22(14)32-15-8-10-27(11-9-15)34(30,31)17-4-5-17/h6-7,12-13,15-17H,2-5,8-11H2,1H3,(H,24,25,26).
What are the key properties of N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine?
N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine has a molecular weight of 510.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 46701168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).