5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

C20H26F2N10O3S — CID 59333653

IUPAC5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)F)CC1
InChIInChI=1S/C20H26F2N10O3S/c1-36(33,34)31-4-2-30(3-5-31)20-26-15-17(29-6-8-35-9-7-29)27-16(13-10-24-19(23)25-11-13)28-18(15)32(20)12-14(21)22/h10-11,14H,2-9,12H2,1H3,(H2,23,24,25)
InChIKeyDKIUDSJDFNVNIZ-UHFFFAOYSA-N
MW524.56 g/mol
LogP0.05
Rot. Bonds6

About 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 59333653) has the molecular formula C20H26F2N10O3S and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
PubChem CID59333653
Molecular FormulaC20H26F2N10O3S
Molecular Weight524.56 g/mol
Exact Mass524.19
IUPAC Name5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)F)CC1
InChIInChI=1S/C20H26F2N10O3S/c1-36(33,34)31-4-2-30(3-5-31)20-26-15-17(29-6-8-35-9-7-29)27-16(13-10-24-19(23)25-11-13)28-18(15)32(20)12-14(21)22/h10-11,14H,2-9,12H2,1H3,(H2,23,24,25)
InChIKeyDKIUDSJDFNVNIZ-UHFFFAOYSA-N
XLogP0.05
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (CID 59333653) is 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)F)CC1.
What is the InChIKey of 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The InChIKey is DKIUDSJDFNVNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N10O3S/c1-36(33,34)31-4-2-30(3-5-31)20-26-15-17(29-6-8-35-9-7-29)27-16(13-10-24-19(23)25-11-13)28-18(15)32(20)12-14(21)22/h10-11,14H,2-9,12H2,1H3,(H2,23,24,25).
What are the key properties of 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 524.56 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(2,2-difluoroethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).