1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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

C151H134N26O9S7 — CID 158308998

About 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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

1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 158308998) has the molecular formula C151H134N26O9S7 and a molecular weight of 2681.37 g/mol. Its IUPAC name is 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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: 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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: 158308998
• Molecular Formula: C151H134N26O9S7
• Molecular Weight: 2681.37 g/mol
• Exact Mass: 2678.89
• IUPAC Name: 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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: CS(=O)(=O)c1ccc2c(c1)CCN2c1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(-n2c3ccccc3c3n[nH]c(=S)nc32)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(O)CC2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1
• InChI: InChI=1S/C31H23N7OS2.C31H26N6O2S.C31H29N5OS.C31H28N4O3S2.C27H28N4O2S/c39-18-20-10-2-8-16-26(20)41-25-15-7-1-9-19(25)17-32-30-33-23-13-5-3-11-21(23)28(34-30)38-24-14-6-4-12-22(24)27-29(38)35-31(40)37-36-27;38-20-23-13-5-9-17-27(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;1-40(37,38)24-14-15-27-21(18-24)16-17-35(27)30-25-10-4-5-11-26(25)33-31(34-30)32-19-22-8-2-6-12-28(22)39-29-13-7-3-9-23(29)20-36;32-18-20-8-2-6-12-25(20)34-24-11-5-1-7-19(24)17-28-27-29-23-10-4-3-9-22(23)26(30-27)31-15-13-21(33)14-16-31/h1-16,39H,17-18H2,(H,32,33,34)(H,35,37,40);1-17,38H,18-20H2,(H2,32,33,34,35);1-8,10-14,16-18,27,37H,9,15,19-21H2,(H,33,34,35);2-15,18,36H,16-17,19-20H2,1H3,(H,32,33,34);1-12,21,32-33H,13-18H2,(H,28,29,30)
• InChIKey: GNLFRALKKSXZHT-UHFFFAOYSA-N
• XLogP: 30.83
• TPSA: 464.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2681.37
LogP ≤ 5	30.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 158308998) is 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 CS(=O)(=O)c1ccc2c(c1)CCN2c1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(-n2c3ccccc3c3n[nH]c(=S)nc32)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(O)CC2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1.

What is the InChIKey of 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 GNLFRALKKSXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7OS2.C31H26N6O2S.C31H29N5OS.C31H28N4O3S2.C27H28N4O2S/c39-18-20-10-2-8-16-26(20)41-25-15-7-1-9-19(25)17-32-30-33-23-13-5-3-11-21(23)28(34-30)38-24-14-6-4-12-22(24)27-29(38)35-31(40)37-36-27;38-20-23-13-5-9-17-27(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;1-40(37,38)24-14-15-27-21(18-24)16-17-35(27)30-25-10-4-5-11-26(25)33-31(34-30)32-19-22-8-2-6-12-28(22)39-29-13-7-3-9-23(29)20-36;32-18-20-8-2-6-12-25(20)34-24-11-5-1-7-19(24)17-28-27-29-23-10-4-3-9-22(23)26(30-27)31-15-13-21(33)14-16-31/h1-16,39H,17-18H2,(H,32,33,34)(H,35,37,40);1-17,38H,18-20H2,(H2,32,33,34,35);1-8,10-14,16-18,27,37H,9,15,19-21H2,(H,33,34,35);2-15,18,36H,16-17,19-20H2,1H3,(H,32,33,34);1-12,21,32-33H,13-18H2,(H,28,29,30).

What are the key properties of 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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?

1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 2681.37 g/mol, XLogP of 30.83, 40 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;5-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione;[2-[2-[[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]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 158308998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).