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

C22H22N6O2 — CID 58445953

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-14-7-9-17(10-8-14)20(29)24-11-15-3-5-16(6-4-15)12-30-21-18-19(26-13-25-18)27-22(23)28-21/h3-10,13H,2,11-12H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyBIWUVCLRSCUVSO-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.01
Rot. Bonds7

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide (PubChem CID 58445953) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide
PubChem CID58445953
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-14-7-9-17(10-8-14)20(29)24-11-15-3-5-16(6-4-15)12-30-21-18-19(26-13-25-18)27-22(23)28-21/h3-10,13H,2,11-12H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyBIWUVCLRSCUVSO-UHFFFAOYSA-N
XLogP3.01
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)--benzamide
CID 447656
6-((4-(Aminomethyl)benzyl)oxy)-9H-purin-2-amine
CID 25149605
O6-Cyclohexylmethylguanine deriv. 36
CID 5329567
O6-Cyclohexylmethylguanine deriv. 37
CID 5329568
O6-Cyclohexylmethylguanine deriv. 38
CID 5329569
O6-Cyclohexylmethylguanine deriv. 39
CID 5329570
O6-Cyclohexylmethylguanine deriv. 41
CID 5329572
NU6140
CID 10202471
6-((3-(Aminomethyl)benzyl)oxy)-9H-purin-2-amine
CID 24905366
6-[(4-propan-2-ylphenyl)methoxy]-7H-purin-2-amine
CID 9993973
6-[(4-butylphenyl)methoxy]-7H-purin-2-amine
CID 10085995
6-[(4-methylphenyl)methoxy]-7H-purin-2-amine
CID 15024479

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide (CID 58445953) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide is CCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide?
The InChIKey is BIWUVCLRSCUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-14-7-9-17(10-8-14)20(29)24-11-15-3-5-16(6-4-15)12-30-21-18-19(26-13-25-18)27-22(23)28-21/h3-10,13H,2,11-12H2,1H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-ethylbenzamide has a molecular weight of 402.46 g/mol, XLogP of 3.01, 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]-4-ethylbenzamide is sourced from PubChem (CID 58445953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).