(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

C20H27N5O2 — CID 95207502

IUPAC(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
SMILESCN(Cc1cnc(N)nc1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H27N5O2/c1-24(14-17-12-22-19(21)23-13-17)15-20(27)9-5-10-25(18(20)26)11-8-16-6-3-2-4-7-16/h2-4,6-7,12-13,27H,5,8-11,14-15H2,1H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyVCFIJUAYVHKYHN-FQEVSTJZSA-N
MW369.47 g/mol
LogP1.09
Rot. Bonds7

About (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one (PubChem CID 95207502) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
PubChem CID95207502
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
SMILESCN(Cc1cnc(N)nc1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H27N5O2/c1-24(14-17-12-22-19(21)23-13-17)15-20(27)9-5-10-25(18(20)26)11-8-16-6-3-2-4-7-16/h2-4,6-7,12-13,27H,5,8-11,14-15H2,1H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyVCFIJUAYVHKYHN-FQEVSTJZSA-N
XLogP1.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one (CID 95207502) is (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one is CN(Cc1cnc(N)nc1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is VCFIJUAYVHKYHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-24(14-17-12-22-19(21)23-13-17)15-20(27)9-5-10-25(18(20)26)11-8-16-6-3-2-4-7-16/h2-4,6-7,12-13,27H,5,8-11,14-15H2,1H3,(H2,21,22,23)/t20-/m0/s1.
What are the key properties of (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 369.47 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 95207502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).