3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol

C52H55N7O6S — CID 146197307

IUPAC3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(CO)s4)c3)c2cc1OC.COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C28H30N4O3.C24H25N3O3S/c1-17(29-27-23-15-25(34-5)26(35-6)16-24(23)30-18(2)31-27)19-9-7-10-20(13-19)21-11-8-12-22(14-21)28(33)32(3)4;1-14(16-6-5-7-17(10-16)23-9-8-18(13-28)31-23)25-24-19-11-21(29-3)22(30-4)12-20(19)26-15(2)27-24/h7-17H,1-6H3,(H,29,30,31);5-12,14,28H,13H2,1-4H3,(H,25,26,27)/t17-;14-/m11/s1
InChIKeyFARITGFUGMZBDV-YXVKPHOCSA-N
MW906.12 g/mol
LogP10.85
Rot. Bonds14

About 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol

3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol (PubChem CID 146197307) has the molecular formula C52H55N7O6S and a molecular weight of 906.12 g/mol. Its IUPAC name is 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
PubChem CID146197307
Molecular FormulaC52H55N7O6S
Molecular Weight906.12 g/mol
Exact Mass905.39
IUPAC Name3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(CO)s4)c3)c2cc1OC.COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C28H30N4O3.C24H25N3O3S/c1-17(29-27-23-15-25(34-5)26(35-6)16-24(23)30-18(2)31-27)19-9-7-10-20(13-19)21-11-8-12-22(14-21)28(33)32(3)4;1-14(16-6-5-7-17(10-16)23-9-8-18(13-28)31-23)25-24-19-11-21(29-3)22(30-4)12-20(19)26-15(2)27-24/h7-17H,1-6H3,(H,29,30,31);5-12,14,28H,13H2,1-4H3,(H,25,26,27)/t17-;14-/m11/s1
InChIKeyFARITGFUGMZBDV-YXVKPHOCSA-N
XLogP10.85
TPSA153.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.12
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol?
The IUPAC name of 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol (CID 146197307) is 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol.
What is the SMILES notation for 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol?
The canonical SMILES for 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol is COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(CO)s4)c3)c2cc1OC.COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)c2cc1OC.
What is the InChIKey of 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol?
The InChIKey is FARITGFUGMZBDV-YXVKPHOCSA-N. The full InChI is InChI=1S/C28H30N4O3.C24H25N3O3S/c1-17(29-27-23-15-25(34-5)26(35-6)16-24(23)30-18(2)31-27)19-9-7-10-20(13-19)21-11-8-12-22(14-21)28(33)32(3)4;1-14(16-6-5-7-17(10-16)23-9-8-18(13-28)31-23)25-24-19-11-21(29-3)22(30-4)12-20(19)26-15(2)27-24/h7-17H,1-6H3,(H,29,30,31);5-12,14,28H,13H2,1-4H3,(H,25,26,27)/t17-;14-/m11/s1.
What are the key properties of 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol?
3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol has a molecular weight of 906.12 g/mol, XLogP of 10.85, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]-N,N-dimethylbenzamide;[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol is sourced from PubChem (CID 146197307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).