1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H26N4O4 — CID 78057625

About 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057625) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057625
• Molecular Formula: C31H26N4O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nc2ncccn12)c1ccccc1
• InChI: InChI=1S/C31H26N4O4/c1-20(21-6-3-2-4-7-21)39-30(38)34-27-26(33-29-32-18-5-19-35(27)29)24-10-8-22(9-11-24)23-12-14-25(15-13-23)31(16-17-31)28(36)37/h2-15,18-20H,16-17H2,1H3,(H,34,38)(H,36,37)
• InChIKey: RGZXFMKZNPGCSL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057625) is 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nc2ncccn12)c1ccccc1.

What is the InChIKey of 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is RGZXFMKZNPGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-20(21-6-3-2-4-7-21)39-30(38)34-27-26(33-29-32-18-5-19-35(27)29)24-10-8-22(9-11-24)23-12-14-25(15-13-23)31(16-17-31)28(36)37/h2-15,18-20H,16-17H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).