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

C21H26Cl2FN5O2 — CID 52944940

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

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 52944940) has the molecular formula C21H26Cl2FN5O2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[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-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 52944940
• Molecular Formula: C21H26Cl2FN5O2
• Molecular Weight: 470.38 g/mol
• Exact Mass: 469.14
• IUPAC Name: 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
• InChI: InChI=1S/C21H25ClFN5O2.ClH/c1-21(24)7-4-8-27(12-21)17-10-16-18(19(29)26(3)20(30)25(16)2)28(17)11-13-9-14(23)5-6-15(13)22;/h5-6,9-10H,4,7-8,11-12,24H2,1-3H3;1H/t21-;/m1./s1
• InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
• XLogP: 2.62
• TPSA: 78.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.38
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dimethylpyrrolo[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-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (CID 52944940) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[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-dimethylpyrrolo[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-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O.

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

The InChIKey is NMWLWOOLJCZPEH-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H25ClFN5O2.ClH/c1-21(24)7-4-8-27(12-21)17-10-16-18(19(29)26(3)20(30)25(16)2)28(17)11-13-9-14(23)5-6-15(13)22;/h5-6,9-10H,4,7-8,11-12,24H2,1-3H3;1H/t21-;/m1./s1.

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

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 470.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 52944940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).