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

C24H25Cl3N6O2 — CID 118589743

IUPAC(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid
SMILESNc1ncc(-c2ccc(CNC3CCN[C@@H](C(=O)O)C3)c(Cl)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl3N6O2/c25-17-2-1-3-18(26)16(17)11-32-23-22(28)31-12-21(33-23)13-4-5-14(19(27)8-13)10-30-15-6-7-29-20(9-15)24(34)35/h1-5,8,12,15,20,29-30H,6-7,9-11H2,(H2,28,31)(H,32,33)(H,34,35)/t15?,20-/m1/s1
InChIKeyGLJRJXNWLFZCLJ-YQYDADCPSA-N
MW535.86 g/mol
LogP4.59
Rot. Bonds8

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

(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid (PubChem CID 118589743) has the molecular formula C24H25Cl3N6O2 and a molecular weight of 535.86 g/mol. Its IUPAC name is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid
PubChem CID118589743
Molecular FormulaC24H25Cl3N6O2
Molecular Weight535.86 g/mol
Exact Mass534.11
IUPAC Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid
SMILESNc1ncc(-c2ccc(CNC3CCN[C@@H](C(=O)O)C3)c(Cl)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl3N6O2/c25-17-2-1-3-18(26)16(17)11-32-23-22(28)31-12-21(33-23)13-4-5-14(19(27)8-13)10-30-15-6-7-29-20(9-15)24(34)35/h1-5,8,12,15,20,29-30H,6-7,9-11H2,(H2,28,31)(H,32,33)(H,34,35)/t15?,20-/m1/s1
InChIKeyGLJRJXNWLFZCLJ-YQYDADCPSA-N
XLogP4.59
TPSA125.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.86
LogP ≤ 54.59
H-Bond Donors ≤ 55
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]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid (CID 118589743) is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid is Nc1ncc(-c2ccc(CNC3CCN[C@@H](C(=O)O)C3)c(Cl)c2)nc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid?
The InChIKey is GLJRJXNWLFZCLJ-YQYDADCPSA-N. The full InChI is InChI=1S/C24H25Cl3N6O2/c25-17-2-1-3-18(26)16(17)11-32-23-22(28)31-12-21(33-23)13-4-5-14(19(27)8-13)10-30-15-6-7-29-20(9-15)24(34)35/h1-5,8,12,15,20,29-30H,6-7,9-11H2,(H2,28,31)(H,32,33)(H,34,35)/t15?,20-/m1/s1.
What are the key properties of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid?
(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid has a molecular weight of 535.86 g/mol, XLogP of 4.59, 8 rotatable bonds, 5 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]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid is sourced from PubChem (CID 118589743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).