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

C23H30Cl2FN5O3 — CID 52944842

About 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 52944842) has the molecular formula C23H30Cl2FN5O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 52944842
• Molecular Formula: C23H30Cl2FN5O3
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O
• InChI: InChI=1S/C23H29ClFN5O3.ClH/c1-23(26)7-3-8-28(14-23)19-12-18-20(21(32)27(2)22(33)29(18)9-4-10-31)30(19)13-15-11-16(25)5-6-17(15)24;/h5-6,11-12,31H,3-4,7-10,13-14,26H2,1-2H3;1H/t23-;/m1./s1
• InChIKey: CEIFOMPAGWECHH-GNAFDRTKSA-N
• XLogP: 2.46
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-hydroxypropyl)-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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (CID 52944842) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-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-hydroxypropyl)-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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O.

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

The InChIKey is CEIFOMPAGWECHH-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H29ClFN5O3.ClH/c1-23(26)7-3-8-28(14-23)19-12-18-20(21(32)27(2)22(33)29(18)9-4-10-31)30(19)13-15-11-16(25)5-6-17(15)24;/h5-6,11-12,31H,3-4,7-10,13-14,26H2,1-2H3;1H/t23-;/m1./s1.

What are the key properties of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 514.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 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-hydroxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 52944842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).