(1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate

C30H24ClFN6O5 — CID 91474324

About (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate (PubChem CID 91474324) has the molecular formula C30H24ClFN6O5 and a molecular weight of 603.01 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
• PubChem CID: 91474324
• Molecular Formula: C30H24ClFN6O5
• Molecular Weight: 603.01 g/mol
• Exact Mass: 602.15
• IUPAC Name: (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
• SMILES: NC(=O)C1(OC(=O)c2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)C=C1
• InChI: InChI=1S/C30H24ClFN6O5/c31-19-3-7-21(8-4-19)42-17-24(39)37-13-15-38(16-14-37)27-25-23(10-9-22(34-25)18-1-5-20(32)6-2-18)35-26(36-27)28(40)43-30(11-12-30)29(33)41/h1-12H,13-17H2,(H2,33,41)
• InChIKey: ZZDIUTLKQCGJLJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 140.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate?

The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate (CID 91474324) is (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate.

What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate?

The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate is NC(=O)C1(OC(=O)c2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)C=C1.

What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate?

The InChIKey is ZZDIUTLKQCGJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN6O5/c31-19-3-7-21(8-4-19)42-17-24(39)37-13-15-38(16-14-37)27-25-23(10-9-22(34-25)18-1-5-20(32)6-2-18)35-26(36-27)28(40)43-30(11-12-30)29(33)41/h1-12H,13-17H2,(H2,33,41).

What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate?

(1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate has a molecular weight of 603.01 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 91474324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).