N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

C23H21F3N7O3+ — CID 123767203

IUPACN-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNc1nc2nc[nH]c2c(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)[nH+]1
InChIInChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33)/p+1
InChIKeySVWXLIOQGHGIBY-UHFFFAOYSA-O
MW500.46 g/mol
LogP2.04
Rot. Bonds8

About N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (PubChem CID 123767203) has the molecular formula C23H21F3N7O3+ and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
PubChem CID123767203
Molecular FormulaC23H21F3N7O3+
Molecular Weight500.46 g/mol
Exact Mass500.17
IUPAC NameN-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNc1nc2nc[nH]c2c(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)[nH+]1
InChIInChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33)/p+1
InChIKeySVWXLIOQGHGIBY-UHFFFAOYSA-O
XLogP2.04
TPSA149.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 52.04
H-Bond Donors ≤ 54
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
O6-Cyclohexylmethylguanine deriv. 40
CID 5329571
7-[4-(4-Fluoro-benzyl)-[1,4]diazepan-1-yl]-2-phenyl-oxazolo[5,4-d]pyrimidine
CID 44386750
6-[(4-phenylphenyl)methoxy]-7H-purin-2-amine
CID 10041517
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (CID 123767203) is N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is Nc1nc2nc[nH]c2c(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)[nH+]1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The InChIKey is SVWXLIOQGHGIBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N7O3/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33)/p+1.
What are the key properties of N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide has a molecular weight of 500.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-1-ium-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is sourced from PubChem (CID 123767203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).