3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol

C121H120N16O10S5 — CID 159376807

IUPAC3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol
SMILESCOc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.CSc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CC[C@@H](O)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H34N4O4S.C32H32N4O2S2.C30H28N4O2S.C26H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;31-17-19-8-2-6-12-24(19)33-23-11-5-1-7-18(23)15-27-26-28-22-10-4-3-9-21(22)25(29-26)30-14-13-20(32)16-30/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-12,20,31-32H,13-17H2,(H,27,28,29)/t;;26-;20-/m..01/s1
InChIKeyLKKPYGBAYZLDTF-HYYUJPPHSA-N
MW2118.73 g/mol
LogP24.07
Rot. Bonds42

About 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol

3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 159376807) has the molecular formula C121H120N16O10S5 and a molecular weight of 2118.73 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol
PubChem CID159376807
Molecular FormulaC121H120N16O10S5
Molecular Weight2118.73 g/mol
Exact Mass2116.80
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol
SMILESCOc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.CSc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CC[C@@H](O)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C33H34N4O4S.C32H32N4O2S2.C30H28N4O2S.C26H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;31-17-19-8-2-6-12-24(19)33-23-11-5-1-7-18(23)15-27-26-28-22-10-4-3-9-21(22)25(29-26)30-14-13-20(32)16-30/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-12,20,31-32H,13-17H2,(H,27,28,29)/t;;26-;20-/m..01/s1
InChIKeyLKKPYGBAYZLDTF-HYYUJPPHSA-N
XLogP24.07
TPSA370.87 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002118.73
LogP ≤ 524.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Analyze 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol (CID 159376807) is 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol is COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.CSc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CC[C@@H](O)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol?
The InChIKey is LKKPYGBAYZLDTF-HYYUJPPHSA-N. The full InChI is InChI=1S/C33H34N4O4S.C32H32N4O2S2.C30H28N4O2S.C26H26N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21;31-17-19-8-2-6-12-24(19)33-23-11-5-1-7-18(23)15-27-26-28-22-10-4-3-9-21(22)25(29-26)30-14-13-20(32)16-30/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36);1-17,26,35-36H,18-20H2,(H2,31,32,33,34);1-12,20,31-32H,13-17H2,(H,27,28,29)/t;;26-;20-/m..01/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol?
3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 2118.73 g/mol, XLogP of 24.07, 42 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(3R)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 159376807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).