(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one

C21H35N5O2 — CID 95207996

IUPAC(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one
SMILESCNc1ncc(CN(C)C[C@]2(O)CCCN(CCC3CCCCC3)C2=O)cn1
InChIInChI=1S/C21H35N5O2/c1-22-20-23-13-18(14-24-20)15-25(2)16-21(28)10-6-11-26(19(21)27)12-9-17-7-4-3-5-8-17/h13-14,17,28H,3-12,15-16H2,1-2H3,(H,22,23,24)/t21-/m1/s1
InChIKeyJHKRQDJZHFFQQQ-OAQYLSRUSA-N
MW389.54 g/mol
LogP2.27
Rot. Bonds8

About (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one

(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one (PubChem CID 95207996) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one
PubChem CID95207996
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one
SMILESCNc1ncc(CN(C)C[C@]2(O)CCCN(CCC3CCCCC3)C2=O)cn1
InChIInChI=1S/C21H35N5O2/c1-22-20-23-13-18(14-24-20)15-25(2)16-21(28)10-6-11-26(19(21)27)12-9-17-7-4-3-5-8-17/h13-14,17,28H,3-12,15-16H2,1-2H3,(H,22,23,24)/t21-/m1/s1
InChIKeyJHKRQDJZHFFQQQ-OAQYLSRUSA-N
XLogP2.27
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one with MolForge

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Related Compounds

3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
CID 56739653
3-[[benzyl(methyl)amino]methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
CID 56741681
1-(2-cyclohexylethyl)-3-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-3-hydroxypiperidin-2-one
CID 56742880
1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]piperidin-2-one
CID 56757869
1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]piperidin-2-one
CID 56755210
3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
CID 56715782
(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 95207502
1-(2-cyclohexylethyl)-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one
CID 45235783
(3R)-1-(cyclobutylmethyl)-3-hydroxy-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]piperidin-2-one
CID 42565885
1-(2-cyclohexylethyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
CID 45179446
1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one
CID 56738972
(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]piperidin-2-one
CID 95205891

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one (CID 95207996) is (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one is CNc1ncc(CN(C)C[C@]2(O)CCCN(CCC3CCCCC3)C2=O)cn1.
What is the InChIKey of (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one?
The InChIKey is JHKRQDJZHFFQQQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-22-20-23-13-18(14-24-20)15-25(2)16-21(28)10-6-11-26(19(21)27)12-9-17-7-4-3-5-8-17/h13-14,17,28H,3-12,15-16H2,1-2H3,(H,22,23,24)/t21-/m1/s1.
What are the key properties of (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one?
(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one has a molecular weight of 389.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 95207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).