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

C20H23ClN6O3 — CID 126605809

IUPAC2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1ccc(Cl)cc1NCC(O)CO
InChIInChI=1S/C20H23ClN6O3/c1-10(2)26-20(30)14-7-24-19-18(14)27-16(8-25-19)17(22)13-4-3-11(21)5-15(13)23-6-12(29)9-28/h3-5,7-8,10,12,22-23,28-29H,6,9H2,1-2H3,(H,24,25)(H,26,30)/b22-17-
InChIKeyUWXMYFFXDAIVAK-XLNRJJMWSA-N
MW430.90 g/mol
LogP1.93
Rot. Bonds8

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

2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605809) has the molecular formula C20H23ClN6O3 and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605809
Molecular FormulaC20H23ClN6O3
Molecular Weight430.90 g/mol
Exact Mass430.15
IUPAC Name2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1ccc(Cl)cc1NCC(O)CO
InChIInChI=1S/C20H23ClN6O3/c1-10(2)26-20(30)14-7-24-19-18(14)27-16(8-25-19)17(22)13-4-3-11(21)5-15(13)23-6-12(29)9-28/h3-5,7-8,10,12,22-23,28-29H,6,9H2,1-2H3,(H,24,25)(H,26,30)/b22-17-
InChIKeyUWXMYFFXDAIVAK-XLNRJJMWSA-N
XLogP1.93
TPSA147.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605809) is 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1ccc(Cl)cc1NCC(O)CO.
What is the InChIKey of 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is UWXMYFFXDAIVAK-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H23ClN6O3/c1-10(2)26-20(30)14-7-24-19-18(14)27-16(8-25-19)17(22)13-4-3-11(21)5-15(13)23-6-12(29)9-28/h3-5,7-8,10,12,22-23,28-29H,6,9H2,1-2H3,(H,24,25)(H,26,30)/b22-17-.
What are the key properties of 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 430.90 g/mol, XLogP of 1.93, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).