methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate

C30H26N6O3 — CID 56848376

About methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 56848376) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate
• PubChem CID: 56848376
• Molecular Formula: C30H26N6O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.21
• IUPAC Name: methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate
• SMILES: COC(=O)c1ccn2c(-c3ccnc(C4(c5ccc(C(=O)Nc6ccccc6N)cc5)CC4)n3)c(C)nc2c1
• InChI: InChI=1S/C30H26N6O3/c1-18-26(36-16-12-20(28(38)39-2)17-25(36)33-18)24-11-15-32-29(35-24)30(13-14-30)21-9-7-19(8-10-21)27(37)34-23-6-4-3-5-22(23)31/h3-12,15-17H,13-14,31H2,1-2H3,(H,34,37)
• InChIKey: AIZKVOCVRKSWAH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate?

The IUPAC name of methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate (CID 56848376) is methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate.

What is the SMILES notation for methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate?

The canonical SMILES for methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(-c3ccnc(C4(c5ccc(C(=O)Nc6ccccc6N)cc5)CC4)n3)c(C)nc2c1.

What is the InChIKey of methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate?

The InChIKey is AIZKVOCVRKSWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-18-26(36-16-12-20(28(38)39-2)17-25(36)33-18)24-11-15-32-29(35-24)30(13-14-30)21-9-7-19(8-10-21)27(37)34-23-6-4-3-5-22(23)31/h3-12,15-17H,13-14,31H2,1-2H3,(H,34,37).

What are the key properties of methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate?

methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]cyclopropyl]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 56848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).