2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H20ClN7O2 — CID 126605884

IUPAC2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ncco3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C21H20ClN7O2/c1-11(21-25-6-7-31-21)28-20(30)14-9-26-19-18(14)29-16(10-27-19)17(24-3)13-5-4-12(22)8-15(13)23-2/h4-11,23H,1-3H3,(H,26,27)(H,28,30)/b24-17-
InChIKeySBEKLZDSCNIPHM-ULJHMMPZSA-N
MW437.89 g/mol
LogP3.60
Rot. Bonds6

About 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605884) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605884
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ncco3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C21H20ClN7O2/c1-11(21-25-6-7-31-21)28-20(30)14-9-26-19-18(14)29-16(10-27-19)17(24-3)13-5-4-12(22)8-15(13)23-2/h4-11,23H,1-3H3,(H,26,27)(H,28,30)/b24-17-
InChIKeySBEKLZDSCNIPHM-ULJHMMPZSA-N
XLogP3.60
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605724
2-methyl-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 172743373
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123718751
N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123826083
2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 89424937
N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605993
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[C-[4-cyclopropyl-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605542
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
N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605596
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126606184
2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605809

Frequently Asked Questions

What is the IUPAC name of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605884) is 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ncco3)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SBEKLZDSCNIPHM-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-11(21-25-6-7-31-21)28-20(30)14-9-26-19-18(14)29-16(10-27-19)17(24-3)13-5-4-12(22)8-15(13)23-2/h4-11,23H,1-3H3,(H,26,27)(H,28,30)/b24-17-.
What are the key properties of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).