6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C25H28N4O2S — CID 138973681

IUPAC6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m0/s1
InChIKeyWEGLOYDTDILXDA-HNNXBMFYSA-N
MW448.59 g/mol
LogP5.58
Rot. Bonds8

About 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 138973681) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID138973681
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m0/s1
InChIKeyWEGLOYDTDILXDA-HNNXBMFYSA-N
XLogP5.58
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 138973681) is 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is WEGLOYDTDILXDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 448.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 138973681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).