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

C21H24ClN7OS — CID 126605696

IUPAC2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCC(NSC)C3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C21H24ClN7OS/c1-24-16-7-11(22)3-6-14(16)18(23)17-10-26-20-19(28-17)15(9-25-20)21(30)27-12-4-5-13(8-12)29-31-2/h3,6-7,9-10,12-13,23-24,29H,4-5,8H2,1-2H3,(H,25,26)(H,27,30)/b23-18-
InChIKeyKADQYGPMMVDWAD-NKFKGCMQSA-N
MW457.99 g/mol
LogP3.59
Rot. Bonds7

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

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605696) has the molecular formula C21H24ClN7OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605696
Molecular FormulaC21H24ClN7OS
Molecular Weight457.99 g/mol
Exact Mass457.15
IUPAC Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCC(NSC)C3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C21H24ClN7OS/c1-24-16-7-11(22)3-6-14(16)18(23)17-10-26-20-19(28-17)15(9-25-20)21(30)27-12-4-5-13(8-12)29-31-2/h3,6-7,9-10,12-13,23-24,29H,4-5,8H2,1-2H3,(H,25,26)(H,27,30)/b23-18-
InChIKeyKADQYGPMMVDWAD-NKFKGCMQSA-N
XLogP3.59
TPSA118.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605696) is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCC(NSC)C3)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KADQYGPMMVDWAD-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H24ClN7OS/c1-24-16-7-11(22)3-6-14(16)18(23)17-10-26-20-19(28-17)15(9-25-20)21(30)27-12-4-5-13(8-12)29-31-2/h3,6-7,9-10,12-13,23-24,29H,4-5,8H2,1-2H3,(H,25,26)(H,27,30)/b23-18-.
What are the key properties of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 457.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).