5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine

C28H34N6OSSi — CID 66791158

IUPAC5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)[Si](C)(C)OCCCNc1nc(N)ncc1-c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C28H34N6OSSi/c1-28(2,3)37(4,5)35-12-8-11-30-26-22(17-31-27(29)33-26)19-13-20-16-32-34-25(20)21(14-19)24-15-18-9-6-7-10-23(18)36-24/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,32,34)(H3,29,30,31,33)
InChIKeyCEYXDOGRJYKPJI-UHFFFAOYSA-N
MW530.77 g/mol
LogP7.31
Rot. Bonds8

About 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine

5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine (PubChem CID 66791158) has the molecular formula C28H34N6OSSi and a molecular weight of 530.77 g/mol. Its IUPAC name is 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine
PubChem CID66791158
Molecular FormulaC28H34N6OSSi
Molecular Weight530.77 g/mol
Exact Mass530.23
IUPAC Name5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)[Si](C)(C)OCCCNc1nc(N)ncc1-c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C28H34N6OSSi/c1-28(2,3)37(4,5)35-12-8-11-30-26-22(17-31-27(29)33-26)19-13-20-16-32-34-25(20)21(14-19)24-15-18-9-6-7-10-23(18)36-24/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,32,34)(H3,29,30,31,33)
InChIKeyCEYXDOGRJYKPJI-UHFFFAOYSA-N
XLogP7.31
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine (CID 66791158) is 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine is CC(C)(C)[Si](C)(C)OCCCNc1nc(N)ncc1-c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1.
What is the InChIKey of 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine?
The InChIKey is CEYXDOGRJYKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OSSi/c1-28(2,3)37(4,5)35-12-8-11-30-26-22(17-31-27(29)33-26)19-13-20-16-32-34-25(20)21(14-19)24-15-18-9-6-7-10-23(18)36-24/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,32,34)(H3,29,30,31,33).
What are the key properties of 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine?
5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine has a molecular weight of 530.77 g/mol, XLogP of 7.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66791158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).