7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C30H38N4O2S — CID 165134652

IUPAC7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCC(C)(C)C)c(OC)cc23)c1
InChIInChI=1S/C30H38N4O2S/c1-19(28-14-22(18-37-28)23-11-9-8-10-21(23)17-31-6)32-29-24-15-26(35-7)27(36-13-12-30(3,4)5)16-25(24)33-20(2)34-29/h8-11,14-16,18-19,31H,12-13,17H2,1-7H3,(H,32,33,34)/t19-/m1/s1
InChIKeySCBLRKHSSFHROM-LJQANCHMSA-N
MW518.73 g/mol
LogP7.38
Rot. Bonds10

About 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 165134652) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID165134652
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCC(C)(C)C)c(OC)cc23)c1
InChIInChI=1S/C30H38N4O2S/c1-19(28-14-22(18-37-28)23-11-9-8-10-21(23)17-31-6)32-29-24-15-26(35-7)27(36-13-12-30(3,4)5)16-25(24)33-20(2)34-29/h8-11,14-16,18-19,31H,12-13,17H2,1-7H3,(H,32,33,34)/t19-/m1/s1
InChIKeySCBLRKHSSFHROM-LJQANCHMSA-N
XLogP7.38
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 165134652) is 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCC(C)(C)C)c(OC)cc23)c1.
What is the InChIKey of 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is SCBLRKHSSFHROM-LJQANCHMSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-19(28-14-22(18-37-28)23-11-9-8-10-21(23)17-31-6)32-29-24-15-26(35-7)27(36-13-12-30(3,4)5)16-25(24)33-20(2)34-29/h8-11,14-16,18-19,31H,12-13,17H2,1-7H3,(H,32,33,34)/t19-/m1/s1.
What are the key properties of 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 518.73 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 165134652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).