6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde

C79H71N21O10S2 — CID 158942990

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde (PubChem CID 158942990) has the molecular formula C79H71N21O10S2 and a molecular weight of 1538.71 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde
• PubChem CID: 158942990
• Molecular Formula: C79H71N21O10S2
• Molecular Weight: 1538.71 g/mol
• Exact Mass: 1537.51
• IUPAC Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde
• SMILES: CN(CCO)c1ccc2nc(C=O)oc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCO)cc2o1)c1nc2ccccc2s1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5c4N=CC5)cc3)cc2o1)c1nc2ccccc2s1
• InChI: InChI=1S/C35H29N9O4S.C20H16N4O2S.C13H14N6O.C11H12N2O3/c1-37-27(33-41-25-5-3-4-6-29(25)49-33)18-30-40-24-12-11-23(17-28(24)48-30)44(2)15-16-46-35(45)39-19-21-7-9-22(10-8-21)20-47-32-31-26(13-14-38-31)42-34(36)43-32;1-21-16(20-23-15-5-3-4-6-18(15)27-20)12-19-22-14-8-7-13(11-17(14)26-19)24(2)9-10-25;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/h3-12,14,17-18H,13,15-16,19-20H2,2H3,(H,39,45)(H2,36,42,43);3-8,11-12,25H,9-10H2,2H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-7,14H,4-5H2,1H3/b27-18-;16-12-
• InChIKey: JKMGEAHJAPAQAX-YNBZIUKDSA-N
• XLogP: 12.75
• TPSA: 407.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.71
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde?

The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde (CID 158942990) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde.

What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde?

The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde is CN(CCO)c1ccc2nc(C=O)oc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCO)cc2o1)c1nc2ccccc2s1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5c4N=CC5)cc3)cc2o1)c1nc2ccccc2s1.

What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde?

The InChIKey is JKMGEAHJAPAQAX-YNBZIUKDSA-N. The full InChI is InChI=1S/C35H29N9O4S.C20H16N4O2S.C13H14N6O.C11H12N2O3/c1-37-27(33-41-25-5-3-4-6-29(25)49-33)18-30-40-24-12-11-23(17-28(24)48-30)44(2)15-16-46-35(45)39-19-21-7-9-22(10-8-21)20-47-32-31-26(13-14-38-31)42-34(36)43-32;1-21-16(20-23-15-5-3-4-6-18(15)27-20)12-19-22-14-8-7-13(11-17(14)26-19)24(2)9-10-25;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/h3-12,14,17-18H,13,15-16,19-20H2,2H3,(H,39,45)(H2,36,42,43);3-8,11-12,25H,9-10H2,2H3;1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-3,6-7,14H,4-5H2,1H3/b27-18-;16-12-;;.

What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde?

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 1538.71 g/mol, XLogP of 12.75, 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;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 158942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).