(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid

C23H24Cl2N6O2 — CID 118589749

IUPAC(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESNc1ncc(-c2cccc(CN3CCN[C@@H](C(=O)O)C3)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O2/c24-17-5-2-6-18(25)16(17)10-29-22-21(26)28-11-19(30-22)15-4-1-3-14(9-15)12-31-8-7-27-20(13-31)23(32)33/h1-6,9,11,20,27H,7-8,10,12-13H2,(H2,26,28)(H,29,30)(H,32,33)/t20-/m1/s1
InChIKeyNTMUJSJZNOSAAT-HXUWFJFHSA-N
MW487.39 g/mol
LogP3.50
Rot. Bonds7

About (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid

(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 118589749) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID118589749
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC Name(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESNc1ncc(-c2cccc(CN3CCN[C@@H](C(=O)O)C3)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O2/c24-17-5-2-6-18(25)16(17)10-29-22-21(26)28-11-19(30-22)15-4-1-3-14(9-15)12-31-8-7-27-20(13-31)23(32)33/h1-6,9,11,20,27H,7-8,10,12-13H2,(H2,26,28)(H,29,30)(H,32,33)/t20-/m1/s1
InChIKeyNTMUJSJZNOSAAT-HXUWFJFHSA-N
XLogP3.50
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]-2-chlorophenyl]methylamino]piperidine-2-carboxylic acid
CID 118589743
[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone
CID 130308336
(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-methylamino]piperidine-2-carboxylic acid
CID 118589736
(2R)-4-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl-ethylamino]piperidine-2-carboxylic acid
CID 118589754
(2R)-4-[acetyl-[[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]amino]piperidine-2-carboxylic acid
CID 118589729
(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid
CID 90028109
ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate
CID 90070686
3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine
CID 141392523
4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid
CID 95549387
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid (CID 118589749) is (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid is Nc1ncc(-c2cccc(CN3CCN[C@@H](C(=O)O)C3)c2)nc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is NTMUJSJZNOSAAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c24-17-5-2-6-18(25)16(17)10-29-22-21(26)28-11-19(30-22)15-4-1-3-14(9-15)12-31-8-7-27-20(13-31)23(32)33/h1-6,9,11,20,27H,7-8,10,12-13H2,(H2,26,28)(H,29,30)(H,32,33)/t20-/m1/s1.
What are the key properties of (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid?
(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 487.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 118589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).