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

C25H22ClN7O4 — CID 129249551

IUPAC2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCn1c(Nc2cccc(C3CC3C(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H22ClN7O4/c1-31-20-21(30-24(31)29-19-8-4-7-17(28-19)13-10-14(13)23(35)36)32(2)25(37)33(22(20)34)11-12-9-15-16(26)5-3-6-18(15)27-12/h3-9,13-14,27H,10-11H2,1-2H3,(H,35,36)(H,28,29,30)
InChIKeyUJFUAENFVFBAHW-UHFFFAOYSA-N
MW519.95 g/mol
LogP2.94
Rot. Bonds6

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

2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 129249551) has the molecular formula C25H22ClN7O4 and a molecular weight of 519.95 g/mol. Its IUPAC name is 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID129249551
Molecular FormulaC25H22ClN7O4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Name2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCn1c(Nc2cccc(C3CC3C(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H22ClN7O4/c1-31-20-21(30-24(31)29-19-8-4-7-17(28-19)13-10-14(13)23(35)36)32(2)25(37)33(22(20)34)11-12-9-15-16(26)5-3-6-18(15)27-12/h3-9,13-14,27H,10-11H2,1-2H3,(H,35,36)(H,28,29,30)
InChIKeyUJFUAENFVFBAHW-UHFFFAOYSA-N
XLogP2.94
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 129249551) is 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cn1c(Nc2cccc(C3CC3C(=O)O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is UJFUAENFVFBAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O4/c1-31-20-21(30-24(31)29-19-8-4-7-17(28-19)13-10-14(13)23(35)36)32(2)25(37)33(22(20)34)11-12-9-15-16(26)5-3-6-18(15)27-12/h3-9,13-14,27H,10-11H2,1-2H3,(H,35,36)(H,28,29,30).
What are the key properties of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).