(4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H31Cl2N5O3 — CID 93004968

About (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004968) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93004968
• Molecular Formula: C25H31Cl2N5O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N1CCN(C3CCCC3)CC1)C2=O
• InChI: InChI=1S/C25H31Cl2N5O3/c1-2-32-20-14-31(15-21(33)30-11-9-29(10-12-30)17-5-3-4-6-17)24(34)22(20)23(28-25(32)35)18-8-7-16(26)13-19(18)27/h7-8,13,17,23H,2-6,9-12,14-15H2,1H3,(H,28,35)/t23-/m0/s1
• InChIKey: HKMBEGRYKDXPSK-QHCPKHFHSA-N
• XLogP: 3.26
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004968) is (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N1CCN(C3CCCC3)CC1)C2=O.

What is the InChIKey of (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is HKMBEGRYKDXPSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31Cl2N5O3/c1-2-32-20-14-31(15-21(33)30-11-9-29(10-12-30)17-5-3-4-6-17)24(34)22(20)23(28-25(32)35)18-8-7-16(26)13-19(18)27/h7-8,13,17,23H,2-6,9-12,14-15H2,1H3,(H,28,35)/t23-/m0/s1.

What are the key properties of (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 520.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).