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

C25H25ClN8O3 — CID 129249368

IUPAC3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C25H25ClN8O3/c1-27-20(35)11-10-14-6-4-9-19(29-14)30-24-31-22-21(32(24)2)23(36)34(25(37)33(22)3)13-15-12-16-17(26)7-5-8-18(16)28-15/h4-9,12,28H,10-11,13H2,1-3H3,(H,27,35)(H,29,30,31)
InChIKeyYBHVQVWCCLJPAE-UHFFFAOYSA-N
MW520.98 g/mol
LogP2.43
Rot. Bonds7

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

3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide (PubChem CID 129249368) has the molecular formula C25H25ClN8O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide
PubChem CID129249368
Molecular FormulaC25H25ClN8O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Name3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C25H25ClN8O3/c1-27-20(35)11-10-14-6-4-9-19(29-14)30-24-31-22-21(32(24)2)23(36)34(25(37)33(22)3)13-15-12-16-17(26)7-5-8-18(16)28-15/h4-9,12,28H,10-11,13H2,1-3H3,(H,27,35)(H,29,30,31)
InChIKeyYBHVQVWCCLJPAE-UHFFFAOYSA-N
XLogP2.43
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide?
The IUPAC name of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide (CID 129249368) is 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide?
The canonical SMILES for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide is CNC(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1.
What is the InChIKey of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide?
The InChIKey is YBHVQVWCCLJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O3/c1-27-20(35)11-10-14-6-4-9-19(29-14)30-24-31-22-21(32(24)2)23(36)34(25(37)33(22)3)13-15-12-16-17(26)7-5-8-18(16)28-15/h4-9,12,28H,10-11,13H2,1-3H3,(H,27,35)(H,29,30,31).
What are the key properties of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide?
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide has a molecular weight of 520.98 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide is sourced from PubChem (CID 129249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).