6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine

C23H27N7O — CID 117080623

IUPAC6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H27N7O/c1-16(2)30-15-27-20-21(25-12-10-17-6-8-19(31-3)9-7-17)28-23(29-22(20)30)26-14-18-5-4-11-24-13-18/h4-9,11,13,15-16H,10,12,14H2,1-3H3,(H2,25,26,28,29)
InChIKeyNEROUHCMUVIOPK-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.08
Rot. Bonds9

About 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine

6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine (PubChem CID 117080623) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
PubChem CID117080623
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H27N7O/c1-16(2)30-15-27-20-21(25-12-10-17-6-8-19(31-3)9-7-17)28-23(29-22(20)30)26-14-18-5-4-11-24-13-18/h4-9,11,13,15-16H,10,12,14H2,1-3H3,(H2,25,26,28,29)
InChIKeyNEROUHCMUVIOPK-UHFFFAOYSA-N
XLogP4.08
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine with MolForge

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Related Compounds

6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080592
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
CID 142862962
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine (CID 117080623) is 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The canonical SMILES for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine is COc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The InChIKey is NEROUHCMUVIOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-16(2)30-15-27-20-21(25-12-10-17-6-8-19(31-3)9-7-17)28-23(29-22(20)30)26-14-18-5-4-11-24-13-18/h4-9,11,13,15-16H,10,12,14H2,1-3H3,(H2,25,26,28,29).
What are the key properties of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine has a molecular weight of 417.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine is sourced from PubChem (CID 117080623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).