6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

C25H34Cl2FN5O3 — CID 52944844

About 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 52944844) has the molecular formula C25H34Cl2FN5O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 52944844
• Molecular Formula: C25H34Cl2FN5O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.20
• IUPAC Name: 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• SMILES: CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
• InChI: InChI=1S/C25H33ClFN5O3.ClH/c1-4-35-12-6-11-31-20-14-21(30-10-5-9-25(2,28)16-30)32(22(20)23(33)29(3)24(31)34)15-17-13-18(27)7-8-19(17)26;/h7-8,13-14H,4-6,9-12,15-16,28H2,1-3H3;1H/t25-;/m1./s1
• InChIKey: IIJBHQUEKHPCJL-VQIWEWKSSA-N
• XLogP: 3.51
• TPSA: 87.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?

The IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (CID 52944844) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.

What is the SMILES notation for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?

The canonical SMILES for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl.

What is the InChIKey of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?

The InChIKey is IIJBHQUEKHPCJL-VQIWEWKSSA-N. The full InChI is InChI=1S/C25H33ClFN5O3.ClH/c1-4-35-12-6-11-31-20-14-21(30-10-5-9-25(2,28)16-30)32(22(20)23(33)29(3)24(31)34)15-17-13-18(27)7-8-19(17)26;/h7-8,13-14H,4-6,9-12,15-16,28H2,1-3H3;1H/t25-;/m1./s1.

What are the key properties of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 542.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 52944844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).