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

C19H21ClN6O — CID 123826083

IUPACN-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C19H21ClN6O/c1-19(2,3)26-18(27)12-8-23-17-16(12)25-14(9-24-17)15(21)11-6-5-10(20)7-13(11)22-4/h5-9,21-22H,1-4H3,(H,23,24)(H,26,27)/b21-15-
InChIKeyCBMYFAWYAWEYTI-QNGOZBTKSA-N
MW384.87 g/mol
LogP3.60
Rot. Bonds4

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

N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123826083) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123826083
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC NameN-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C19H21ClN6O/c1-19(2,3)26-18(27)12-8-23-17-16(12)25-14(9-24-17)15(21)11-6-5-10(20)7-13(11)22-4/h5-9,21-22H,1-4H3,(H,23,24)(H,26,27)/b21-15-
InChIKeyCBMYFAWYAWEYTI-QNGOZBTKSA-N
XLogP3.60
TPSA106.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605993
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123718751
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605828
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605696
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-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605809
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
N-(5-amino-2-methylpentan-2-yl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;3,3,3-trifluoroprop-1-ene
CID 144540345
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;methanol
CID 144540634
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-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123826083) is N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CBMYFAWYAWEYTI-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-19(2,3)26-18(27)12-8-23-17-16(12)25-14(9-24-17)15(21)11-6-5-10(20)7-13(11)22-4/h5-9,21-22H,1-4H3,(H,23,24)(H,26,27)/b21-15-.
What are the key properties of N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123826083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).