N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide

C21H27N7O3 — CID 144895016

IUPACN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
SMILESCCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C21H27N7O3/c1-2-10-23-16(29)4-3-5-17(30)24-11-14-6-8-15(9-7-14)12-31-20-18-19(26-13-25-18)27-21(22)28-20/h6-9,13H,2-5,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26,27,28)
InChIKeyMJRCIHQNALPPEJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.83
Rot. Bonds11

About N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide

N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide (PubChem CID 144895016) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
PubChem CID144895016
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
SMILESCCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C21H27N7O3/c1-2-10-23-16(29)4-3-5-17(30)24-11-14-6-8-15(9-7-14)12-31-20-18-19(26-13-25-18)27-21(22)28-20/h6-9,13H,2-5,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26,27,28)
InChIKeyMJRCIHQNALPPEJ-UHFFFAOYSA-N
XLogP1.83
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]acetamide
CID 71462400
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
CID 142608815
6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
CID 118283846
6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
CID 149184578
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
CID 153131153
6-(naphthalen-1-ylmethoxy)-7H-purin-2-amine
CID 5329522
(2E)-3-[4-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 158063190
6-[(3-chlorophenyl)methoxy]-7H-purin-2-amine
CID 5329518

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide?
The IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide (CID 144895016) is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide.
What is the SMILES notation for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide?
The canonical SMILES for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide is CCCNC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide?
The InChIKey is MJRCIHQNALPPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-2-10-23-16(29)4-3-5-17(30)24-11-14-6-8-15(9-7-14)12-31-20-18-19(26-13-25-18)27-21(22)28-20/h6-9,13H,2-5,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26,27,28).
What are the key properties of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide?
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide has a molecular weight of 425.49 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide is sourced from PubChem (CID 144895016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).