2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H25N7O3 — CID 71472040

IUPAC2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H25N7O3/c1-15(2)28-23(32)19-13-26-22-21(19)30-20(14-27-22)29-18-5-3-16(4-6-18)11-17(12-25)24(33)31-7-9-34-10-8-31/h3-6,11,13-15H,7-10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30)/b17-11+
InChIKeyAHZXVGZMZKUECM-GZTJUZNOSA-N
MW459.51 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71472040) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71472040
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H25N7O3/c1-15(2)28-23(32)19-13-26-22-21(19)30-20(14-27-22)29-18-5-3-16(4-6-18)11-17(12-25)24(33)31-7-9-34-10-8-31/h3-6,11,13-15H,7-10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30)/b17-11+
InChIKeyAHZXVGZMZKUECM-GZTJUZNOSA-N
XLogP2.61
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71472040) is 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N4CCOCC4)cc3)nc12.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AHZXVGZMZKUECM-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-15(2)28-23(32)19-13-26-22-21(19)30-20(14-27-22)29-18-5-3-16(4-6-18)11-17(12-25)24(33)31-7-9-34-10-8-31/h3-6,11,13-15H,7-10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30)/b17-11+.
What are the key properties of 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71472040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).