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

C25H24ClN7O4 — CID 129249644

IUPACmethyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C25H24ClN7O4/c1-31-21-22(30-24(31)29-19-9-4-6-14(28-19)10-11-20(34)37-3)32(2)25(36)33(23(21)35)13-15-12-16-17(26)7-5-8-18(16)27-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,28,29,30)
InChIKeyUVKGRWVXLFMGBL-UHFFFAOYSA-N
MW521.97 g/mol
LogP2.86
Rot. Bonds7

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

methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate (PubChem CID 129249644) has the molecular formula C25H24ClN7O4 and a molecular weight of 521.97 g/mol. Its IUPAC name is methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
PubChem CID129249644
Molecular FormulaC25H24ClN7O4
Molecular Weight521.97 g/mol
Exact Mass521.16
IUPAC Namemethyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C25H24ClN7O4/c1-31-21-22(30-24(31)29-19-9-4-6-14(28-19)10-11-20(34)37-3)32(2)25(36)33(23(21)35)13-15-12-16-17(26)7-5-8-18(16)27-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,28,29,30)
InChIKeyUVKGRWVXLFMGBL-UHFFFAOYSA-N
XLogP2.86
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate (CID 129249644) is methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate is COC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1.
What is the InChIKey of methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The InChIKey is UVKGRWVXLFMGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O4/c1-31-21-22(30-24(31)29-19-9-4-6-14(28-19)10-11-20(34)37-3)32(2)25(36)33(23(21)35)13-15-12-16-17(26)7-5-8-18(16)27-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate has a molecular weight of 521.97 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 129249644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).