methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen

C28H29FN8O4 — CID 165131014

About methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen

methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen (PubChem CID 165131014) has the molecular formula C28H29FN8O4 and a molecular weight of 560.59 g/mol. Its IUPAC name is methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen
• PubChem CID: 165131014
• Molecular Formula: C28H29FN8O4
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.23
• IUPAC Name: methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen
• SMILES: COC(=O)c1ncc(-c2ccc(OC)c(F)c2CNC(=O)C(/C=N/Cc2cn3cc(C4CC4)ccc3n2)=N/N)cn1.[H][H]
• InChI: InChI=1S/C28H27FN8O4.H2/c1-40-23-7-6-20(18-9-32-26(33-10-18)28(39)41-2)21(25(23)29)12-34-27(38)22(36-30)13-31-11-19-15-37-14-17(16-3-4-16)5-8-24(37)35-19;/h5-10,13-16H,3-4,11-12,30H2,1-2H3,(H,34,38);1H/b31-13+,36-22+
• InChIKey: BAACFSUPDUMYTN-QSGHGAGQSA-N
• XLogP: 3.05
• TPSA: 158.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen?

The IUPAC name of methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen (CID 165131014) is methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen.

What is the SMILES notation for methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen?

The canonical SMILES for methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen is COC(=O)c1ncc(-c2ccc(OC)c(F)c2CNC(=O)C(/C=N/Cc2cn3cc(C4CC4)ccc3n2)=N/N)cn1.[H][H].

What is the InChIKey of methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen?

The InChIKey is BAACFSUPDUMYTN-QSGHGAGQSA-N. The full InChI is InChI=1S/C28H27FN8O4.H2/c1-40-23-7-6-20(18-9-32-26(33-10-18)28(39)41-2)21(25(23)29)12-34-27(38)22(36-30)13-31-11-19-15-37-14-17(16-3-4-16)5-8-24(37)35-19;/h5-10,13-16H,3-4,11-12,30H2,1-2H3,(H,34,38);1H/b31-13+,36-22+;.

What are the key properties of methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen?

methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen has a molecular weight of 560.59 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[[(2E)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanoyl]amino]methyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 165131014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).