(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid

C22H27Cl2N7O2 — CID 118589744

IUPAC(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCn1cc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cn1)C(=O)O
InChIInChI=1S/C22H27Cl2N7O2/c1-13(2)8-18(22(32)33)26-6-7-31-12-14(9-29-31)19-11-27-20(25)21(30-19)28-10-15-16(23)4-3-5-17(15)24/h3-5,9,11-13,18,26H,6-8,10H2,1-2H3,(H2,25,27)(H,28,30)(H,32,33)/t18-/m0/s1
InChIKeyIECSPQCSEDXCHY-SFHVURJKSA-N
MW492.41 g/mol
LogP3.93
Rot. Bonds11

About (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid

(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid (PubChem CID 118589744) has the molecular formula C22H27Cl2N7O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid
PubChem CID118589744
Molecular FormulaC22H27Cl2N7O2
Molecular Weight492.41 g/mol
Exact Mass491.16
IUPAC Name(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCn1cc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cn1)C(=O)O
InChIInChI=1S/C22H27Cl2N7O2/c1-13(2)8-18(22(32)33)26-6-7-31-12-14(9-29-31)19-11-27-20(25)21(30-19)28-10-15-16(23)4-3-5-17(15)24/h3-5,9,11-13,18,26H,6-8,10H2,1-2H3,(H2,25,27)(H,28,30)(H,32,33)/t18-/m0/s1
InChIKeyIECSPQCSEDXCHY-SFHVURJKSA-N
XLogP3.93
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid (CID 118589744) is (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCCn1cc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid?
The InChIKey is IECSPQCSEDXCHY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27Cl2N7O2/c1-13(2)8-18(22(32)33)26-6-7-31-12-14(9-29-31)19-11-27-20(25)21(30-19)28-10-15-16(23)4-3-5-17(15)24/h3-5,9,11-13,18,26H,6-8,10H2,1-2H3,(H2,25,27)(H,28,30)(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid?
(2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid has a molecular weight of 492.41 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]pyrazol-1-yl]ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 118589744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).