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

C18H18N6O2 — CID 126713585

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
SMILESC#CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C18H18N6O2/c1-2-3-4-14(25)20-9-12-5-7-13(8-6-12)10-26-17-15-16(22-11-21-15)23-18(19)24-17/h1,5-8,11H,3-4,9-10H2,(H,20,25)(H3,19,21,22,23,24)
InChIKeyLJNIWJCQOXKHLF-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.54
Rot. Bonds7

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide (PubChem CID 126713585) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
PubChem CID126713585
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
SMILESC#CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C18H18N6O2/c1-2-3-4-14(25)20-9-12-5-7-13(8-6-12)10-26-17-15-16(22-11-21-15)23-18(19)24-17/h1,5-8,11H,3-4,9-10H2,(H,20,25)(H3,19,21,22,23,24)
InChIKeyLJNIWJCQOXKHLF-UHFFFAOYSA-N
XLogP1.54
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-propylpentanediamide
CID 144895016
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]acetamide
CID 71462400
N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
CID 71011405
6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
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
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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
CID 149184578
6-[(3-aminophenyl)methoxy]-7H-purin-2-amine
CID 5329517
6-[(3-chlorophenyl)methoxy]-7H-purin-2-amine
CID 5329518
CID 161190945
CID 161190945

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide (CID 126713585) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide is C#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]pent-4-ynamide?
The InChIKey is LJNIWJCQOXKHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-3-4-14(25)20-9-12-5-7-13(8-6-12)10-26-17-15-16(22-11-21-15)23-18(19)24-17/h1,5-8,11H,3-4,9-10H2,(H,20,25)(H3,19,21,22,23,24).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide has a molecular weight of 350.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide is sourced from PubChem (CID 126713585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).