N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine

C26H31N9O3 — CID 46903486

IUPACN-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine
SMILESCOc1ccc(CN(CCCn2cnc3c(OC)ncnc32)CCCn2cnc3c(OC)ncnc32)cc1
InChIInChI=1S/C26H31N9O3/c1-36-20-8-6-19(7-9-20)14-33(10-4-12-34-17-31-21-23(34)27-15-29-25(21)37-2)11-5-13-35-18-32-22-24(35)28-16-30-26(22)38-3/h6-9,15-18H,4-5,10-14H2,1-3H3
InChIKeyXVOWWARWPGTMKT-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.97
Rot. Bonds13

About N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine

N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine (PubChem CID 46903486) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine
PubChem CID46903486
Molecular FormulaC26H31N9O3
Molecular Weight517.59 g/mol
Exact Mass517.25
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine
SMILESCOc1ccc(CN(CCCn2cnc3c(OC)ncnc32)CCCn2cnc3c(OC)ncnc32)cc1
InChIInChI=1S/C26H31N9O3/c1-36-20-8-6-19(7-9-20)14-33(10-4-12-34-17-31-21-23(34)27-15-29-25(21)37-2)11-5-13-35-18-32-22-24(35)28-16-30-26(22)38-3/h6-9,15-18H,4-5,10-14H2,1-3H3
InChIKeyXVOWWARWPGTMKT-UHFFFAOYSA-N
XLogP2.97
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

6-methoxy-9-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]purine
CID 46903593
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
3-methoxy-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 134696888
6-butoxy-9-(2-chloroethyl)purine
CID 3658131
6-methoxy-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
CID 46903494
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
N'-(2-aminoethyl)-N'-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 62922412
9-[3-[2-ethoxyethyl(ethyl)amino]propyl]purin-6-amine
CID 63718095
9-(3-bromopropyl)-2-chloro-6-methoxypurine
CID 87244085
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926
1-(9-ethylpurin-6-yl)-2-[2-(4-methoxyphenyl)ethyl]hydrazine
CID 18440604
3-[3-[ethyl-[2-(4-methoxyphenyl)ethyl]amino]propyl]quinazolin-4-one
CID 136821833

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine (CID 46903486) is N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine is COc1ccc(CN(CCCn2cnc3c(OC)ncnc32)CCCn2cnc3c(OC)ncnc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine?
The InChIKey is XVOWWARWPGTMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-36-20-8-6-19(7-9-20)14-33(10-4-12-34-17-31-21-23(34)27-15-29-25(21)37-2)11-5-13-35-18-32-22-24(35)28-16-30-26(22)38-3/h6-9,15-18H,4-5,10-14H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine?
N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine has a molecular weight of 517.59 g/mol, XLogP of 2.97, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-(6-methoxypurin-9-yl)-N-[3-(6-methoxypurin-9-yl)propyl]propan-1-amine is sourced from PubChem (CID 46903486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).