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

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

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Related Compounds

9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
Cvt-313
CID 6918386
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
6-Methyl-5-(2-methyl-4-pyrrolo[1,2-a]pyrazin-1-yloxyphenyl)imidazo[1,2-a]pyrazine
CID 92044504
9-(2-p-Tolyloxy-ethyl)-9H-purin-6-ylamine
CID 584317
9-cyclopentyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778054
9-benzyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778318
9-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439
6-(benzylamino)-9-[(4-methoxyphenyl)methyl]-9H-purine-2-carbonitrile
CID 24778442
9-Butyl-8-(2-iodo-5-methoxy-benzyl)-9H-purin-6-ylamine
CID 11676469
(2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-methoxy-benzyl)-amine
CID 5247677

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).