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

C25H28Cl2N6O2 — CID 118589736

IUPAC(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid
SMILESCN(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C25H28Cl2N6O2/c1-33(17-9-10-29-21(11-17)25(34)35)14-15-5-7-16(8-6-15)22-13-30-23(28)24(32-22)31-12-18-19(26)3-2-4-20(18)27/h2-8,13,17,21,29H,9-12,14H2,1H3,(H2,28,30)(H,31,32)(H,34,35)/t17?,21-/m1/s1
InChIKeySGDZVPKOVWXBNF-FBLFFUNLSA-N
MW515.45 g/mol
LogP4.28
Rot. Bonds8

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

(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid (PubChem CID 118589736) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid
PubChem CID118589736
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid
SMILESCN(Cc1ccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cc1)C1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C25H28Cl2N6O2/c1-33(17-9-10-29-21(11-17)25(34)35)14-15-5-7-16(8-6-15)22-13-30-23(28)24(32-22)31-12-18-19(26)3-2-4-20(18)27/h2-8,13,17,21,29H,9-12,14H2,1H3,(H2,28,30)(H,31,32)(H,34,35)/t17?,21-/m1/s1
InChIKeySGDZVPKOVWXBNF-FBLFFUNLSA-N
XLogP4.28
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.28
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-methylamino]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid (CID 118589736) is (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]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-methylamino]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid is CN(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-methylamino]piperidine-2-carboxylic acid?
The InChIKey is SGDZVPKOVWXBNF-FBLFFUNLSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-33(17-9-10-29-21(11-17)25(34)35)14-15-5-7-16(8-6-15)22-13-30-23(28)24(32-22)31-12-18-19(26)3-2-4-20(18)27/h2-8,13,17,21,29H,9-12,14H2,1H3,(H2,28,30)(H,31,32)(H,34,35)/t17?,21-/m1/s1.
What are the key properties of (2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid?
(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid has a molecular weight of 515.45 g/mol, XLogP of 4.28, 8 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-methylamino]piperidine-2-carboxylic acid is sourced from PubChem (CID 118589736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).