2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C116H104N18O8S4 — CID 160774825

About 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 160774825) has the molecular formula C116H104N18O8S4 and a molecular weight of 2006.49 g/mol. Its IUPAC name is 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

• Compound Name: 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• PubChem CID: 160774825
• Molecular Formula: C116H104N18O8S4
• Molecular Weight: 2006.49 g/mol
• Exact Mass: 2004.72
• IUPAC Name: 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• SMILES: COc1cc2cc(C=O)c(NCc3ccccc3Sc3ccccc3CO)nc2cc1OC.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1
• InChI: InChI=1S/C31H26N6O2S.C31H29N5OS.C28H25N5OS.C26H24N2O4S/c38-20-23-13-5-9-17-27(23)40-26-16-8-4-12-22(26)18-33-31-34-25-15-7-6-14-24(25)29(35-31)32-19-28-36-37-30(39-28)21-10-2-1-3-11-21;37-21-23-11-2-6-17-29(23)38-28-16-5-1-10-22(28)20-33-31-34-25-13-4-3-12-24(25)30(35-31)36-19-9-15-27(36)26-14-7-8-18-32-26;34-19-22-8-2-6-12-26(22)35-25-11-5-1-7-21(25)18-31-28-32-24-10-4-3-9-23(24)27(33-28)30-17-20-13-15-29-16-14-20;1-31-22-12-19-11-20(16-30)26(28-21(19)13-23(22)32-2)27-14-17-7-3-5-9-24(17)33-25-10-6-4-8-18(25)15-29/h1-17,38H,18-20H2,(H2,32,33,34,35);1-8,10-14,16-18,27,37H,9,15,19-21H2,(H,33,34,35);1-16,34H,17-19H2,(H2,30,31,32,33);3-13,16,29H,14-15H2,1-2H3,(H,27,28)
• InChIKey: RZUPVFSAUZWIAH-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 346.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.49
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The IUPAC name of 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 160774825) is 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

What is the SMILES notation for 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The canonical SMILES for 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1cc2cc(C=O)c(NCc3ccccc3Sc3ccccc3CO)nc2cc1OC.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1.

What is the InChIKey of 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The InChIKey is RZUPVFSAUZWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2S.C31H29N5OS.C28H25N5OS.C26H24N2O4S/c38-20-23-13-5-9-17-27(23)40-26-16-8-4-12-22(26)18-33-31-34-25-15-7-6-14-24(25)29(35-31)32-19-28-36-37-30(39-28)21-10-2-1-3-11-21;37-21-23-11-2-6-17-29(23)38-28-16-5-1-10-22(28)20-33-31-34-25-13-4-3-12-24(25)30(35-31)36-19-9-15-27(36)26-14-7-8-18-32-26;34-19-22-8-2-6-12-26(22)35-25-11-5-1-7-21(25)18-31-28-32-24-10-4-3-9-23(24)27(33-28)30-17-20-13-15-29-16-14-20;1-31-22-12-19-11-20(16-30)26(28-21(19)13-23(22)32-2)27-14-17-7-3-5-9-24(17)33-25-10-6-4-8-18(25)15-29/h1-17,38H,18-20H2,(H2,32,33,34,35);1-8,10-14,16-18,27,37H,9,15,19-21H2,(H,33,34,35);1-16,34H,17-19H2,(H2,30,31,32,33);3-13,16,29H,14-15H2,1-2H3,(H,27,28).

What are the key properties of 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 2006.49 g/mol, XLogP of 24.38, 36 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]-6,7-dimethoxyquinoline-3-carbaldehyde;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(2-pyridin-2-ylpyrrolidin-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 160774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).