6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine

C20H21N7O3 — CID 117092412

IUPAC6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine
SMILESCOc1cc(Nc2nc3ncnc(NCc4cccnc4)c3[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H21N7O3/c1-28-14-7-13(8-15(29-2)17(14)30-3)25-20-26-16-18(23-11-24-19(16)27-20)22-10-12-5-4-6-21-9-12/h4-9,11H,10H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyMKZHVUAKRGMLFM-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.13
Rot. Bonds8

About 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine

6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine (PubChem CID 117092412) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine.

Molecular Properties

Compound Name6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine
PubChem CID117092412
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine
SMILESCOc1cc(Nc2nc3ncnc(NCc4cccnc4)c3[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H21N7O3/c1-28-14-7-13(8-15(29-2)17(14)30-3)25-20-26-16-18(23-11-24-19(16)27-20)22-10-12-5-4-6-21-9-12/h4-9,11H,10H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyMKZHVUAKRGMLFM-UHFFFAOYSA-N
XLogP3.13
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-4-N-(pyridin-3-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112919540
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
6-N-benzyl-8-N-quinolin-6-yl-7H-purine-6,8-diamine
CID 117087853
6-methyl-N-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430201
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
8-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-7H-purin-6-amine
CID 117088964
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
6-N-pyridin-3-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 117087940
4-N-(2,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542762
6-N-[2-(4-methoxyphenyl)ethyl]-8-N-quinolin-6-yl-7H-purine-6,8-diamine
CID 117088681
5,6-dimethoxy-N-(pyridin-3-ylmethyl)-1H-benzimidazol-2-amine
CID 82563006
2-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 9024030

Frequently Asked Questions

What is the IUPAC name of 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine?
The IUPAC name of 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine (CID 117092412) is 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine.
What is the SMILES notation for 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine?
The canonical SMILES for 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine is COc1cc(Nc2nc3ncnc(NCc4cccnc4)c3[nH]2)cc(OC)c1OC.
What is the InChIKey of 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine?
The InChIKey is MKZHVUAKRGMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-28-14-7-13(8-15(29-2)17(14)30-3)25-20-26-16-18(23-11-24-19(16)27-20)22-10-12-5-4-6-21-9-12/h4-9,11H,10H2,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine?
6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine has a molecular weight of 407.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(pyridin-3-ylmethyl)-8-N-(3,4,5-trimethoxyphenyl)-7H-purine-6,8-diamine is sourced from PubChem (CID 117092412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).