2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate

C55H63N9O7S2 — CID 135336372

IUPAC2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1.COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)N(C)C)s3)c2cc1OC
InChIInChI=1S/C28H33N5O3S.C27H30N4O4S/c1-16(30-27-20-14-23(35-5)24(36-6)15-22(20)31-17(2)32-27)25-11-12-26(37-25)19-10-8-7-9-18(19)13-21(29)28(34)33(3)4;1-16(29-27-20-12-22(33-3)23(34-4)13-21(20)30-17(2)31-27)24-10-11-25(36-24)19-9-7-6-8-18(19)14-28-15-26(32)35-5/h7-12,14-16,21H,13,29H2,1-6H3,(H,30,31,32);6-13,16,28H,14-15H2,1-5H3,(H,29,30,31)
InChIKeyJLAXDMXTYZHXTA-UHFFFAOYSA-N
MW1026.30 g/mol
LogP9.93
Rot. Bonds19

About 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate

2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate (PubChem CID 135336372) has the molecular formula C55H63N9O7S2 and a molecular weight of 1026.30 g/mol. Its IUPAC name is 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate.

Molecular Properties

Compound Name2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate
PubChem CID135336372
Molecular FormulaC55H63N9O7S2
Molecular Weight1026.30 g/mol
Exact Mass1025.43
IUPAC Name2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1.COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)N(C)C)s3)c2cc1OC
InChIInChI=1S/C28H33N5O3S.C27H30N4O4S/c1-16(30-27-20-14-23(35-5)24(36-6)15-22(20)31-17(2)32-27)25-11-12-26(37-25)19-10-8-7-9-18(19)13-21(29)28(34)33(3)4;1-16(29-27-20-12-22(33-3)23(34-4)13-21(20)30-17(2)31-27)24-10-11-25(36-24)19-9-7-6-8-18(19)14-28-15-26(32)35-5/h7-12,14-16,21H,13,29H2,1-6H3,(H,30,31,32);6-13,16,28H,14-15H2,1-5H3,(H,29,30,31)
InChIKeyJLAXDMXTYZHXTA-UHFFFAOYSA-N
XLogP9.93
TPSA197.20 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.30
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate with MolForge

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Related Compounds

Bay-293
CID 137322663
BAY 293 Negative Control
CID 138973681
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide
CID 44532187
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[[6-[2-[2-[6-[[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl-methylcarbamoyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]-N-methylbenzamide;hydrochloride
CID 49860769
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 118046578
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 118046680
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 118053462
15-Fluoro-57-methoxy-52,3-dimethyl-6,9,12,15,18-pentaoxa-4,21-diaza-5(4,6)-quinazolina-2(2,5)-thiophena-1(1,2)-benzenacyclodocosaphane
CID 169313309
US20240083857, Example 298
CID 135336400
N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336404
US20240083857, Example 307
CID 135336408
US20240083857, Example 322
CID 135336417

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate?
The IUPAC name of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate (CID 135336372) is 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate.
What is the SMILES notation for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate?
The canonical SMILES for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate is COC(=O)CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1.COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)N(C)C)s3)c2cc1OC.
What is the InChIKey of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate?
The InChIKey is JLAXDMXTYZHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S.C27H30N4O4S/c1-16(30-27-20-14-23(35-5)24(36-6)15-22(20)31-17(2)32-27)25-11-12-26(37-25)19-10-8-7-9-18(19)13-21(29)28(34)33(3)4;1-16(29-27-20-12-22(33-3)23(34-4)13-21(20)30-17(2)31-27)24-10-11-25(36-24)19-9-7-6-8-18(19)14-28-15-26(32)35-5/h7-12,14-16,21H,13,29H2,1-6H3,(H,30,31,32);6-13,16,28H,14-15H2,1-5H3,(H,29,30,31).
What are the key properties of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate?
2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate has a molecular weight of 1026.30 g/mol, XLogP of 9.93, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N,N-dimethylpropanamide;methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate is sourced from PubChem (CID 135336372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).