(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid

C26H30Cl2N6O2 — CID 118589754

IUPAC(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid
SMILESCCN(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C26H30Cl2N6O2/c1-2-34(18-10-11-30-22(12-18)26(35)36)15-16-6-8-17(9-7-16)23-14-31-24(29)25(33-23)32-13-19-20(27)4-3-5-21(19)28/h3-9,14,18,22,30H,2,10-13,15H2,1H3,(H2,29,31)(H,32,33)(H,35,36)/t18?,22-/m1/s1
InChIKeyZPZLOAMPIIRRKH-LMNIDFBRSA-N
MW529.47 g/mol
LogP4.67
Rot. Bonds9

About (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid

(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid (PubChem CID 118589754) has the molecular formula C26H30Cl2N6O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid
PubChem CID118589754
Molecular FormulaC26H30Cl2N6O2
Molecular Weight529.47 g/mol
Exact Mass528.18
IUPAC Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid
SMILESCCN(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C26H30Cl2N6O2/c1-2-34(18-10-11-30-22(12-18)26(35)36)15-16-6-8-17(9-7-16)23-14-31-24(29)25(33-23)32-13-19-20(27)4-3-5-21(19)28/h3-9,14,18,22,30H,2,10-13,15H2,1H3,(H2,29,31)(H,32,33)(H,35,36)/t18?,22-/m1/s1
InChIKeyZPZLOAMPIIRRKH-LMNIDFBRSA-N
XLogP4.67
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid (CID 118589754) is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid is CCN(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid?
The InChIKey is ZPZLOAMPIIRRKH-LMNIDFBRSA-N. The full InChI is InChI=1S/C26H30Cl2N6O2/c1-2-34(18-10-11-30-22(12-18)26(35)36)15-16-6-8-17(9-7-16)23-14-31-24(29)25(33-23)32-13-19-20(27)4-3-5-21(19)28/h3-9,14,18,22,30H,2,10-13,15H2,1H3,(H2,29,31)(H,32,33)(H,35,36)/t18?,22-/m1/s1.
What are the key properties of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid?
(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid has a molecular weight of 529.47 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid is sourced from PubChem (CID 118589754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).