N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine

C30H39N5OSSi — CID 89449345

IUPACN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2cccc(-c3cc4ncnc(Nc5cccc(O[Si](C)(C)C(C)(C)C)c5)c4s3)c2)CC1
InChIInChI=1S/C30H39N5OSSi/c1-30(2,3)38(5,6)36-25-12-8-11-24(18-25)33-29-28-26(31-21-32-29)19-27(37-28)23-10-7-9-22(17-23)20-35-15-13-34(4)14-16-35/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,31,32,33)
InChIKeyOCRDKBLPCKEXOO-UHFFFAOYSA-N
MW545.83 g/mol
LogP7.23
Rot. Bonds7

About N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 89449345) has the molecular formula C30H39N5OSSi and a molecular weight of 545.83 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID89449345
Molecular FormulaC30H39N5OSSi
Molecular Weight545.83 g/mol
Exact Mass545.26
IUPAC NameN-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2cccc(-c3cc4ncnc(Nc5cccc(O[Si](C)(C)C(C)(C)C)c5)c4s3)c2)CC1
InChIInChI=1S/C30H39N5OSSi/c1-30(2,3)38(5,6)36-25-12-8-11-24(18-25)33-29-28-26(31-21-32-29)19-27(37-28)23-10-7-9-22(17-23)20-35-15-13-34(4)14-16-35/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,31,32,33)
InChIKeyOCRDKBLPCKEXOO-UHFFFAOYSA-N
XLogP7.23
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 89449345) is N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine is CN1CCN(Cc2cccc(-c3cc4ncnc(Nc5cccc(O[Si](C)(C)C(C)(C)C)c5)c4s3)c2)CC1.
What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OCRDKBLPCKEXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5OSSi/c1-30(2,3)38(5,6)36-25-12-8-11-24(18-25)33-29-28-26(31-21-32-29)19-27(37-28)23-10-7-9-22(17-23)20-35-15-13-34(4)14-16-35/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,31,32,33).
What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine?
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 545.83 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89449345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).