5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C21H26F3N9O3S — CID 59333606

IUPAC5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C21H26F3N9O3S/c1-37(34,35)14-2-4-32(5-3-14)20-28-15-17(31-6-8-36-9-7-31)29-16(13-10-26-19(25)27-11-13)30-18(15)33(20)12-21(22,23)24/h10-11,14H,2-9,12H2,1H3,(H2,25,26,27)
InChIKeySYCWYIMLXVGCPD-UHFFFAOYSA-N
MW541.56 g/mol
LogP1.28
Rot. Bonds5

About 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333606) has the molecular formula C21H26F3N9O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333606
Molecular FormulaC21H26F3N9O3S
Molecular Weight541.56 g/mol
Exact Mass541.18
IUPAC Name5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C21H26F3N9O3S/c1-37(34,35)14-2-4-32(5-3-14)20-28-15-17(31-6-8-36-9-7-31)29-16(13-10-26-19(25)27-11-13)30-18(15)33(20)12-21(22,23)24/h10-11,14H,2-9,12H2,1H3,(H2,25,26,27)
InChIKeySYCWYIMLXVGCPD-UHFFFAOYSA-N
XLogP1.28
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333606) is 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CS(=O)(=O)C1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.
What is the InChIKey of 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is SYCWYIMLXVGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N9O3S/c1-37(34,35)14-2-4-32(5-3-14)20-28-15-17(31-6-8-36-9-7-31)29-16(13-10-26-19(25)27-11-13)30-18(15)33(20)12-21(22,23)24/h10-11,14H,2-9,12H2,1H3,(H2,25,26,27).
What are the key properties of 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 541.56 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).