3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one

C27H29N7O2 — CID 146274190

IUPAC3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one
SMILESCc1ccc2c(=O)c(CN(CCCn3cnc4c(N)ncnc43)Cc3ccncc3)c(C)oc2c1C
InChIInChI=1S/C27H29N7O2/c1-17-5-6-21-24(35)22(19(3)36-25(21)18(17)2)14-33(13-20-7-9-29-10-8-20)11-4-12-34-16-32-23-26(28)30-15-31-27(23)34/h5-10,15-16H,4,11-14H2,1-3H3,(H2,28,30,31)
InChIKeyFOGXUFNSHKQGDF-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.93
Rot. Bonds8

About 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one

3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one (PubChem CID 146274190) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one.

Molecular Properties

Compound Name3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one
PubChem CID146274190
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one
SMILESCc1ccc2c(=O)c(CN(CCCn3cnc4c(N)ncnc43)Cc3ccncc3)c(C)oc2c1C
InChIInChI=1S/C27H29N7O2/c1-17-5-6-21-24(35)22(19(3)36-25(21)18(17)2)14-33(13-20-7-9-29-10-8-20)11-4-12-34-16-32-23-26(28)30-15-31-27(23)34/h5-10,15-16H,4,11-14H2,1-3H3,(H2,28,30,31)
InChIKeyFOGXUFNSHKQGDF-UHFFFAOYSA-N
XLogP3.93
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one with MolForge

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Related Compounds

tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde
CID 167549039
9-[3-[2-ethoxyethyl(ethyl)amino]propyl]purin-6-amine
CID 63718095
3-(chloromethyl)-7,8-dimethylchromen-4-one;4-(5-imidazol-1-ylpentyl)pyridine;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7,8-dimethylchromen-4-one
CID 167653369
9-[3-[ethyl(2-methylbutyl)amino]propyl]purin-6-amine
CID 79481965
7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
CID 3074200
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-nonylpurin-6-amine
CID 3816519
9-[3-[methyl(oxolan-3-yl)amino]propyl]purin-6-amine
CID 115617276
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
1-[3-(6-aminopurin-9-yl)propyl]pyrimidin-2-one
CID 66424327
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one?
The IUPAC name of 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one (CID 146274190) is 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one.
What is the SMILES notation for 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one?
The canonical SMILES for 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one is Cc1ccc2c(=O)c(CN(CCCn3cnc4c(N)ncnc43)Cc3ccncc3)c(C)oc2c1C.
What is the InChIKey of 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one?
The InChIKey is FOGXUFNSHKQGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17-5-6-21-24(35)22(19(3)36-25(21)18(17)2)14-33(13-20-7-9-29-10-8-20)11-4-12-34-16-32-23-26(28)30-15-31-27(23)34/h5-10,15-16H,4,11-14H2,1-3H3,(H2,28,30,31).
What are the key properties of 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one?
3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one has a molecular weight of 483.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one is sourced from PubChem (CID 146274190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).