(1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C23H20Cl2N6O4 — CID 129250297

About (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

(1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 129250297) has the molecular formula C23H20Cl2N6O4 and a molecular weight of 515.36 g/mol. Its IUPAC name is (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 129250297
• Molecular Formula: C23H20Cl2N6O4
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.09
• IUPAC Name: (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cn1c(Nc2cccc(C3C[C@@H]3C(=O)O)n2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
• InChI: InChI=1S/C23H20Cl2N6O4/c1-29-18-19(28-22(29)27-17-5-3-4-16(26-17)12-9-13(12)21(33)34)30(2)23(35)31(20(18)32)10-11-6-7-14(24)15(25)8-11/h3-8,12-13H,9-10H2,1-2H3,(H,33,34)(H,26,27,28)/t12?,13-/m0/s1
• InChIKey: JBEMHKZZDOOFPF-ABLWVSNPSA-N
• XLogP: 3.12
• TPSA: 124.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 129250297) is (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cn1c(Nc2cccc(C3C[C@@H]3C(=O)O)n2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.

What is the InChIKey of (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is JBEMHKZZDOOFPF-ABLWVSNPSA-N. The full InChI is InChI=1S/C23H20Cl2N6O4/c1-29-18-19(28-22(29)27-17-5-3-4-16(26-17)12-9-13(12)21(33)34)30(2)23(35)31(20(18)32)10-11-6-7-14(24)15(25)8-11/h3-8,12-13H,9-10H2,1-2H3,(H,33,34)(H,26,27,28)/t12?,13-/m0/s1.

What are the key properties of (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

(1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 515.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129250297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).