6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate

C81H79N21O12 — CID 161498212

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 161498212) has the molecular formula C81H79N21O12 and a molecular weight of 1538.66 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 161498212
• Molecular Formula: C81H79N21O12
• Molecular Weight: 1538.66 g/mol
• Exact Mass: 1537.62
• IUPAC Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCO)c1ccc2nc(C=O)oc2c1.CN1C(=O)/C(=C\c2nc3ccc(N(C)CCO)cc3o2)N=C1c1ccccc1.CN1C(=O)/C(=C\c2nc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6c5N=CC6)cc4)cc3o2)N=C1c1ccccc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
• InChI: InChI=1S/C36H33N9O5.C21H20N4O3.C13H14N6O.C11H12N2O3/c1-44(25-12-13-26-29(18-25)50-30(40-26)19-28-34(46)45(2)32(41-28)24-6-4-3-5-7-24)16-17-48-36(47)39-20-22-8-10-23(11-9-22)21-49-33-31-27(14-15-38-31)42-35(37)43-33;1-24(10-11-26)15-8-9-16-18(12-15)28-19(22-16)13-17-21(27)25(2)20(23-17)14-6-4-3-5-7-14;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-13(4-5-14)8-2-3-9-10(6-8)16-11(7-15)12-9/h3-13,15,18-19H,14,16-17,20-21H2,1-2H3,(H,39,47)(H2,37,42,43);3-9,12-13,26H,10-11H2,1-2H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-7,14H,4-5H2,1H3/b28-19+;17-13+
• InChIKey: WGMMQNHIADCPTF-UZXMNMAESA-N
• XLogP: 9.22
• TPSA: 438.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.66
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate (CID 161498212) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCO)c1ccc2nc(C=O)oc2c1.CN1C(=O)/C(=C\c2nc3ccc(N(C)CCO)cc3o2)N=C1c1ccccc1.CN1C(=O)/C(=C\c2nc3ccc(N(C)CCOC(=O)NCc4ccc(COc5nc(N)nc6c5N=CC6)cc4)cc3o2)N=C1c1ccccc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.

What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is WGMMQNHIADCPTF-UZXMNMAESA-N. The full InChI is InChI=1S/C36H33N9O5.C21H20N4O3.C13H14N6O.C11H12N2O3/c1-44(25-12-13-26-29(18-25)50-30(40-26)19-28-34(46)45(2)32(41-28)24-6-4-3-5-7-24)16-17-48-36(47)39-20-22-8-10-23(11-9-22)21-49-33-31-27(14-15-38-31)42-35(37)43-33;1-24(10-11-26)15-8-9-16-18(12-15)28-19(22-16)13-17-21(27)25(2)20(23-17)14-6-4-3-5-7-14;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-13(4-5-14)8-2-3-9-10(6-8)16-11(7-15)12-9/h3-13,15,18-19H,14,16-17,20-21H2,1-2H3,(H,39,47)(H2,37,42,43);3-9,12-13,26H,10-11H2,1-2H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-7,14H,4-5H2,1H3/b28-19+;17-13+;;.

What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 1538.66 g/mol, XLogP of 9.22, 24 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 161498212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).