Parp-1/2-IN-1

C₂₄H₂₇FN₄O₃ — CID 130292366

About Parp-1/2-IN-1

Parp-1/2-IN-1 (PubChem CID 130292366) has the molecular formula C₂₄H₂₇FN₄O₃ and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[[3-[(3R)-3,4-diethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: Parp-1/2-IN-1
• PubChem CID: 130292366
• Molecular Formula: C₂₄H₂₇FN₄O₃
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: 1-[[3-[(3R)-3,4-diethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
• SMILES: CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
• InChI: InChI=1S/C24H27FN4O3/c1-3-17-15-28(12-11-27(17)4-2)23(31)19-13-16(9-10-20(19)25)14-29-21-8-6-5-7-18(21)22(30)26-24(29)32/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,26,30,32)/t17-/m1/s1
• InChIKey: NLWYFXIKIPVWHJ-QGZVFWFLSA-N
• XLogP: 2.43
• TPSA: 78.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Parp-1/2-IN-1?

The IUPAC name of Parp-1/2-IN-1 (CID 130292366) is 1-[[3-[(3R)-3,4-diethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

What is the SMILES notation for Parp-1/2-IN-1?

The canonical SMILES for Parp-1/2-IN-1 is CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC.

What is the InChIKey of Parp-1/2-IN-1?

The InChIKey is NLWYFXIKIPVWHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-3-17-15-28(12-11-27(17)4-2)23(31)19-13-16(9-10-20(19)25)14-29-21-8-6-5-7-18(21)22(30)26-24(29)32/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,26,30,32)/t17-/m1/s1.

What are the key properties of Parp-1/2-IN-1?

Parp-1/2-IN-1 has a molecular weight of 438.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Parp-1/2-IN-1 is sourced from PubChem (CID 130292366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130292366 — identifiers, structure, computed properties (public domain)

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