5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

C19H28N8O3S — CID 59507789

IUPAC5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@H](Cc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C19H28N8O3S/c1-31(28,29)27-4-2-3-13(12-27)9-14-10-16(15-11-22-18(21)25-17(15)20)24-19(23-14)26-5-7-30-8-6-26/h10-11,13H,2-9,12H2,1H3,(H4,20,21,22,25)/t13-/m1/s1
InChIKeyIANHQSATESPIRN-CYBMUJFWSA-N
MW448.55 g/mol
LogP0.15
Rot. Bonds5

About 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 59507789) has the molecular formula C19H28N8O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID59507789
Molecular FormulaC19H28N8O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@H](Cc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C19H28N8O3S/c1-31(28,29)27-4-2-3-13(12-27)9-14-10-16(15-11-22-18(21)25-17(15)20)24-19(23-14)26-5-7-30-8-6-26/h10-11,13H,2-9,12H2,1H3,(H4,20,21,22,25)/t13-/m1/s1
InChIKeyIANHQSATESPIRN-CYBMUJFWSA-N
XLogP0.15
TPSA153.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59508004
5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 89345233
propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59507583
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-5-pyrrolidin-1-ylpyrazine
CID 110257244
2-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]-1,3-oxazole
CID 110131565
2-(5-methyl-1H-pyrazol-3-yl)-5-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 124966971
2-[5-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazin-2-yl]-1,3-oxazole
CID 125014070
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 124995645
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
CID 59507796
2-(2-methylpyrazol-3-yl)-5-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 124983638
4,5-dimethyl-2-[6-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-yl]-1,3-thiazole
CID 132765382

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (CID 59507789) is 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC[C@H](Cc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.
What is the InChIKey of 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is IANHQSATESPIRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28N8O3S/c1-31(28,29)27-4-2-3-13(12-27)9-14-10-16(15-11-22-18(21)25-17(15)20)24-19(23-14)26-5-7-30-8-6-26/h10-11,13H,2-9,12H2,1H3,(H4,20,21,22,25)/t13-/m1/s1.
What are the key properties of 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?
5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 448.55 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59507789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).