3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid

C24H21Cl2N7O4 — CID 129249285

IUPAC3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid
SMILESCn1c(Nc2ccc(Cl)c(CCC(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C24H21Cl2N7O4/c1-31-20-21(30-23(31)29-18-8-6-15(26)17(28-18)7-9-19(34)35)32(2)24(37)33(22(20)36)11-12-10-13-14(25)4-3-5-16(13)27-12/h3-6,8,10,27H,7,9,11H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyOUPFBGUJYFQXEL-UHFFFAOYSA-N
MW542.38 g/mol
LogP3.43
Rot. Bonds7

About 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid

3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid (PubChem CID 129249285) has the molecular formula C24H21Cl2N7O4 and a molecular weight of 542.38 g/mol. Its IUPAC name is 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid
PubChem CID129249285
Molecular FormulaC24H21Cl2N7O4
Molecular Weight542.38 g/mol
Exact Mass541.10
IUPAC Name3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid
SMILESCn1c(Nc2ccc(Cl)c(CCC(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C24H21Cl2N7O4/c1-31-20-21(30-23(31)29-18-8-6-15(26)17(28-18)7-9-19(34)35)32(2)24(37)33(22(20)36)11-12-10-13-14(25)4-3-5-16(13)27-12/h3-6,8,10,27H,7,9,11H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyOUPFBGUJYFQXEL-UHFFFAOYSA-N
XLogP3.43
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid (CID 129249285) is 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid is Cn1c(Nc2ccc(Cl)c(CCC(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid?
The InChIKey is OUPFBGUJYFQXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7O4/c1-31-20-21(30-23(31)29-18-8-6-15(26)17(28-18)7-9-19(34)35)32(2)24(37)33(22(20)36)11-12-10-13-14(25)4-3-5-16(13)27-12/h3-6,8,10,27H,7,9,11H2,1-2H3,(H,34,35)(H,28,29,30).
What are the key properties of 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid?
3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 542.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 129249285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).