N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate

C54H57N13O6 — CID 157155609

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESNc1nc(OCc2ccc(CNC(=O)C3CCCCC3)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H33N7O4.C20H24N6O2/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;21-20-25-17-16(23-12-24-17)19(26-20)28-11-14-8-6-13(7-9-14)10-22-18(27)15-4-2-1-3-5-15/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);6-9,12,15H,1-5,10-11H2,(H,22,27)(H3,21,23,24,25,26)
InChIKeyALTPRXVNINDQFL-UHFFFAOYSA-N
MW984.13 g/mol
LogP7.50
Rot. Bonds14

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 157155609) has the molecular formula C54H57N13O6 and a molecular weight of 984.13 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID157155609
Molecular FormulaC54H57N13O6
Molecular Weight984.13 g/mol
Exact Mass983.46
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESNc1nc(OCc2ccc(CNC(=O)C3CCCCC3)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H33N7O4.C20H24N6O2/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;21-20-25-17-16(23-12-24-17)19(26-20)28-11-14-8-6-13(7-9-14)10-22-18(27)15-4-2-1-3-5-15/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);6-9,12,15H,1-5,10-11H2,(H,22,27)(H3,21,23,24,25,26)
InChIKeyALTPRXVNINDQFL-UHFFFAOYSA-N
XLogP7.50
TPSA267.16 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500984.13
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 159574480
bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
CID 160733671
dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
CID 160826468
[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
CID 176518258
9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 162534931
N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
CID 58107534
N-[2-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
CID 58107554
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[2-(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
CID 58107575
N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 58107576
2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione
CID 58107594
N-[1-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-4-[4-(1,5-dichloropentan-3-yl)phenyl]butanamide
CID 58107601
4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
CID 58107609

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 157155609) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate is Nc1nc(OCc2ccc(CNC(=O)C3CCCCC3)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ALTPRXVNINDQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O4.C20H24N6O2/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;21-20-25-17-16(23-12-24-17)19(26-20)28-11-14-8-6-13(7-9-14)10-22-18(27)15-4-2-1-3-5-15/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);6-9,12,15H,1-5,10-11H2,(H,22,27)(H3,21,23,24,25,26).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 984.13 g/mol, XLogP of 7.50, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 157155609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).