hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine

C22H33F3N10O4S2 — CID 143975417

IUPAChydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)ncnc3n2CC(F)(F)F)CC1.CSO.Cc1cnc(N)nc1
InChIInChI=1S/C16H22F3N7O3S.C5H7N3.CH4OS/c1-30(27,28)25-4-2-24(3-5-25)15-22-12-13(23-6-8-29-9-7-23)20-11-21-14(12)26(15)10-16(17,18)19;1-4-2-7-5(6)8-3-4;1-3-2/h11H,2-10H2,1H3;2-3H,1H3,(H2,6,7,8);2H,1H3
InChIKeyOJBSFHFHJIWUEO-UHFFFAOYSA-N
MW622.70 g/mol
LogP1.50
Rot. Bonds4

About hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine

hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine (PubChem CID 143975417) has the molecular formula C22H33F3N10O4S2 and a molecular weight of 622.70 g/mol. Its IUPAC name is hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine.

Molecular Properties

Compound Namehydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
PubChem CID143975417
Molecular FormulaC22H33F3N10O4S2
Molecular Weight622.70 g/mol
Exact Mass622.21
IUPAC Namehydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)ncnc3n2CC(F)(F)F)CC1.CSO.Cc1cnc(N)nc1
InChIInChI=1S/C16H22F3N7O3S.C5H7N3.CH4OS/c1-30(27,28)25-4-2-24(3-5-25)15-22-12-13(23-6-8-29-9-7-23)20-11-21-14(12)26(15)10-16(17,18)19;1-4-2-7-5(6)8-3-4;1-3-2/h11H,2-10H2,1H3;2-3H,1H3,(H2,6,7,8);2H,1H3
InChIKeyOJBSFHFHJIWUEO-UHFFFAOYSA-N
XLogP1.50
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Paxalisib
CID 57384863
Ds-7423
CID 45378170
5-(9-methyl-6-morpholino-9H-purin-2-yl)pyrimidin-2-amine
CID 44543764
2-[2-(2-Aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
CID 44545041
5-(8-Ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
5-(6-Morpholin-4-yl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
CID 162658201
US10131675, Example 76
CID 122536051
US10131675, Example 68
CID 122536070
5-[2,6-bis[(3R)-3-methylmorpholin-4-yl]-7H-purin-8-yl]pyrimidin-2-amine
CID 71523319
1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
CID 45376369
1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
CID 45376370
5-[8-(4-Methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 45377864

Frequently Asked Questions

What is the IUPAC name of hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The IUPAC name of hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine (CID 143975417) is hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine.
What is the SMILES notation for hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The canonical SMILES for hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine is CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)ncnc3n2CC(F)(F)F)CC1.CSO.Cc1cnc(N)nc1.
What is the InChIKey of hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The InChIKey is OJBSFHFHJIWUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N7O3S.C5H7N3.CH4OS/c1-30(27,28)25-4-2-24(3-5-25)15-22-12-13(23-6-8-29-9-7-23)20-11-21-14(12)26(15)10-16(17,18)19;1-4-2-7-5(6)8-3-4;1-3-2/h11H,2-10H2,1H3;2-3H,1H3,(H2,6,7,8);2H,1H3.
What are the key properties of hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine has a molecular weight of 622.70 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxysulfanylmethane;5-methylpyrimidin-2-amine;4-[8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine is sourced from PubChem (CID 143975417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).