1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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

C117H108N20O6S4 — CID 159990631

IUPAC1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(O)CC2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1
InChIInChI=1S/C31H26N6O2S.C31H29N5OS.C28H25N5OS.C27H28N4O2S/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;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/h1-17,38H,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);1-12,21,32-33H,13-18H2,(H,28,29,30)
InChIKeyOGXCANBEPOKGCO-UHFFFAOYSA-N
MW2018.55 g/mol
LogP23.91
Rot. Bonds34

About 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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

1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 159990631) has the molecular formula C117H108N20O6S4 and a molecular weight of 2018.55 g/mol. Its IUPAC name is 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 Name1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 CID159990631
Molecular FormulaC117H108N20O6S4
Molecular Weight2018.55 g/mol
Exact Mass2016.76
IUPAC Name1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(O)CC2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1
InChIInChI=1S/C31H26N6O2S.C31H29N5OS.C28H25N5OS.C27H28N4O2S/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;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/h1-17,38H,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);1-12,21,32-33H,13-18H2,(H,28,29,30)
InChIKeyOGXCANBEPOKGCO-UHFFFAOYSA-N
XLogP23.91
TPSA347.63 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.55
LogP ≤ 523.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 with MolForge

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Related Compounds

[2-[2-[[[4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966866
[2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-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
CID 157055947
[2-[2-[[[4-[(1,1-Dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 157113697
[2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 157652397
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
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
2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;8-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 161969805

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 159990631) is 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(O)CC2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC2c2ccccn2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)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;[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 OGXCANBEPOKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2S.C31H29N5OS.C28H25N5OS.C27H28N4O2S/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;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/h1-17,38H,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);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;[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?
1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-4-ol;[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 2018.55 g/mol, XLogP of 23.91, 34 rotatable bonds, 11 hydrogen bond donors, and 30 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;[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 159990631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).