2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

C38H45N15O5 — CID 176944794

About 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944794) has the molecular formula C38H45N15O5 and a molecular weight of 791.88 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944794
• Molecular Formula: C38H45N15O5
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.37
• IUPAC Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CCCOC3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C38H45N15O5/c1-5-52-28(14-21(3)47-52)35(56)45-37-43-26-16-23(32(40)54)15-25(19-49-10-9-13-58-20-49)30(26)50(37)11-7-8-12-51-34-27(17-24(18-42-34)33(41)55)44-38(51)46-36(57)31-29(39)22(4)48-53(31)6-2/h7-8,14-18H,5-6,9-13,19-20,39H2,1-4H3,(H2,40,54)(H2,41,55)(H,43,45,56)(H,44,46,57)/b8-7+
• InChIKey: HJZHWLXBMOLOKT-BQYQJAHWSA-N
• XLogP: 2.55
• TPSA: 267.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944794) is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CCCOC3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is HJZHWLXBMOLOKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C38H45N15O5/c1-5-52-28(14-21(3)47-52)35(56)45-37-43-26-16-23(32(40)54)15-25(19-49-10-9-13-58-20-49)30(26)50(37)11-7-8-12-51-34-27(17-24(18-42-34)33(41)55)44-38(51)46-36(57)31-29(39)22(4)48-53(31)6-2/h7-8,14-18H,5-6,9-13,19-20,39H2,1-4H3,(H2,40,54)(H2,41,55)(H,43,45,56)(H,44,46,57)/b8-7+.

What are the key properties of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 791.88 g/mol, XLogP of 2.55, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(1,3-oxazinan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).