N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine

C29H38N4OSSi — CID 89438706

IUPACN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN(CC)Cc1cccc(-c2cc3ncnc(Nc4cccc(O[Si](C)(C)C(C)(C)C)c4)c3s2)c1
InChIInChI=1S/C29H38N4OSSi/c1-8-33(9-2)19-21-12-10-13-22(16-21)26-18-25-27(35-26)28(31-20-30-25)32-23-14-11-15-24(17-23)34-36(6,7)29(3,4)5/h10-18,20H,8-9,19H2,1-7H3,(H,30,31,32)
InChIKeyXFXCCAKAKKDIRR-UHFFFAOYSA-N
MW518.80 g/mol
LogP8.33
Rot. Bonds9

About N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 89438706) has the molecular formula C29H38N4OSSi and a molecular weight of 518.80 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID89438706
Molecular FormulaC29H38N4OSSi
Molecular Weight518.80 g/mol
Exact Mass518.25
IUPAC NameN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN(CC)Cc1cccc(-c2cc3ncnc(Nc4cccc(O[Si](C)(C)C(C)(C)C)c4)c3s2)c1
InChIInChI=1S/C29H38N4OSSi/c1-8-33(9-2)19-21-12-10-13-22(16-21)26-18-25-27(35-26)28(31-20-30-25)32-23-14-11-15-24(17-23)34-36(6,7)29(3,4)5/h10-18,20H,8-9,19H2,1-7H3,(H,30,31,32)
InChIKeyXFXCCAKAKKDIRR-UHFFFAOYSA-N
XLogP8.33
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 89438706) is N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine is CCN(CC)Cc1cccc(-c2cc3ncnc(Nc4cccc(O[Si](C)(C)C(C)(C)C)c4)c3s2)c1.
What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XFXCCAKAKKDIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4OSSi/c1-8-33(9-2)19-21-12-10-13-22(16-21)26-18-25-27(35-26)28(31-20-30-25)32-23-14-11-15-24(17-23)34-36(6,7)29(3,4)5/h10-18,20H,8-9,19H2,1-7H3,(H,30,31,32).
What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 518.80 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89438706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).