N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H18ClN7O — CID 126605993

IUPACN-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NCCN)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C17H18ClN7O/c1-21-12-6-9(18)2-3-10(12)14(20)13-8-24-16-15(25-13)11(7-23-16)17(26)22-5-4-19/h2-3,6-8,20-21H,4-5,19H2,1H3,(H,22,26)(H,23,24)/b20-14-
InChIKeyVCQNYIGNJHKXDD-ZHZULCJRSA-N
MW371.83 g/mol
LogP1.76
Rot. Bonds6

About N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605993) has the molecular formula C17H18ClN7O and a molecular weight of 371.83 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605993
Molecular FormulaC17H18ClN7O
Molecular Weight371.83 g/mol
Exact Mass371.13
IUPAC NameN-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NCCN)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C17H18ClN7O/c1-21-12-6-9(18)2-3-10(12)14(20)13-8-24-16-15(25-13)11(7-23-16)17(26)22-5-4-19/h2-3,6-8,20-21H,4-5,19H2,1H3,(H,22,26)(H,23,24)/b20-14-
InChIKeyVCQNYIGNJHKXDD-ZHZULCJRSA-N
XLogP1.76
TPSA132.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605993) is N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NCCN)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is VCQNYIGNJHKXDD-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H18ClN7O/c1-21-12-6-9(18)2-3-10(12)14(20)13-8-24-16-15(25-13)11(7-23-16)17(26)22-5-4-19/h2-3,6-8,20-21H,4-5,19H2,1H3,(H,22,26)(H,23,24)/b20-14-.
What are the key properties of N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 371.83 g/mol, XLogP of 1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).