6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde

C79H71N21O9S3 — CID 158423058

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde (PubChem CID 158423058) has the molecular formula C79H71N21O9S3 and a molecular weight of 1554.78 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde
• PubChem CID: 158423058
• Molecular Formula: C79H71N21O9S3
• Molecular Weight: 1554.78 g/mol
• Exact Mass: 1553.49
• IUPAC Name: 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde
• SMILES: CN(CCO)c1ccc2nc(C=O)sc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCO)cc2s1)c1nc2ccccc2o1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5c4N=CC5)cc3)cc2s1)c1nc2ccccc2o1
• InChI: InChI=1S/C35H29N9O4S.C20H16N4O2S.C13H14N6O.C11H12N2O2S/c1-37-27(32-41-24-5-3-4-6-28(24)48-32)18-30-40-25-12-11-23(17-29(25)49-30)44(2)15-16-46-35(45)39-19-21-7-9-22(10-8-21)20-47-33-31-26(13-14-38-31)42-34(36)43-33;1-21-16(20-23-14-5-3-4-6-17(14)26-20)12-19-22-15-8-7-13(11-18(15)27-19)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: HASJOUNGIFSFOD-YNBZIUKDSA-N
• XLogP: 13.22
• TPSA: 394.15 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	1554.78
LogP ≤ 5	13.22
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-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde?

The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde (CID 158423058) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde.

What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde?

The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde is CN(CCO)c1ccc2nc(C=O)sc2c1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCO)cc2s1)c1nc2ccccc2o1.[C-]#[N+]/C(=C\c1nc2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5c4N=CC5)cc3)cc2s1)c1nc2ccccc2o1.

What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde?

The InChIKey is HASJOUNGIFSFOD-YNBZIUKDSA-N. The full InChI is InChI=1S/C35H29N9O4S.C20H16N4O2S.C13H14N6O.C11H12N2O2S/c1-37-27(32-41-24-5-3-4-6-28(24)48-32)18-30-40-25-12-11-23(17-29(25)49-30)44(2)15-16-46-35(45)39-19-21-7-9-22(10-8-21)20-47-33-31-26(13-14-38-31)42-34(36)43-33;1-21-16(20-23-14-5-3-4-6-17(14)26-20)12-19-22-15-8-7-13(11-18(15)27-19)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-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde?

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde has a molecular weight of 1554.78 g/mol, XLogP of 13.22, 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;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-6-yl]-methylamino]ethanol;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1,3-benzothiazol-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-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 158423058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).