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

C19H19ClN6OS — CID 126605828

IUPAC2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCSC3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C19H19ClN6OS/c1-22-14-6-10(20)2-3-12(14)16(21)15-8-24-18-17(26-15)13(7-23-18)19(27)25-11-4-5-28-9-11/h2-3,6-8,11,21-22H,4-5,9H2,1H3,(H,23,24)(H,25,27)/b21-16-
InChIKeyKKCGCVKOVGGSOP-PGMHBOJBSA-N
MW414.92 g/mol
LogP3.30
Rot. Bonds5

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

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605828) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605828
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCSC3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C19H19ClN6OS/c1-22-14-6-10(20)2-3-12(14)16(21)15-8-24-18-17(26-15)13(7-23-18)19(27)25-11-4-5-28-9-11/h2-3,6-8,11,21-22H,4-5,9H2,1H3,(H,23,24)(H,25,27)/b21-16-
InChIKeyKKCGCVKOVGGSOP-PGMHBOJBSA-N
XLogP3.30
TPSA106.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605696
N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123826083
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123718751
1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one
CID 123714931
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 144540264
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-[2-(methylideneamino)ethyl]cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123693201
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 126605934
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;methanol
CID 144540634
2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605809
tert-butyl N-[3-[[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylcyclobutyl]carbamate
CID 126606224
N-[1-(aminomethyl)cyclopropyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
CID 144540346

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605828) is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC3CCSC3)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KKCGCVKOVGGSOP-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-22-14-6-10(20)2-3-12(14)16(21)15-8-24-18-17(26-15)13(7-23-18)19(27)25-11-4-5-28-9-11/h2-3,6-8,11,21-22H,4-5,9H2,1H3,(H,23,24)(H,25,27)/b21-16-.
What are the key properties of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).