tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate

C35H53IN6O5Si — CID 90437126

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCN(CC(COc1cccc(-c2nc(N[C@@H]3CC[C@H](I)COC3)c3cnn(C4CC4)c3n2)c1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H53IN6O5Si/c1-34(2,3)46-33(43)41(7)19-28(47-48(8,9)35(4,5)6)22-45-27-12-10-11-23(17-27)30-39-31(38-25-14-13-24(36)20-44-21-25)29-18-37-42(26-15-16-26)32(29)40-30/h10-12,17-18,24-26,28H,13-16,19-22H2,1-9H3,(H,38,39,40)/t24-,25+,28?/m0/s1
InChIKeyYGJNVVPMWLGLRQ-UJAFYSHSSA-N
MW792.84 g/mol
LogP7.86
Rot. Bonds11

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90437126) has the molecular formula C35H53IN6O5Si and a molecular weight of 792.84 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90437126
Molecular FormulaC35H53IN6O5Si
Molecular Weight792.84 g/mol
Exact Mass792.29
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCN(CC(COc1cccc(-c2nc(N[C@@H]3CC[C@H](I)COC3)c3cnn(C4CC4)c3n2)c1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H53IN6O5Si/c1-34(2,3)46-33(43)41(7)19-28(47-48(8,9)35(4,5)6)22-45-27-12-10-11-23(17-27)30-39-31(38-25-14-13-24(36)20-44-21-25)29-18-37-42(26-15-16-26)32(29)40-30/h10-12,17-18,24-26,28H,13-16,19-22H2,1-9H3,(H,38,39,40)/t24-,25+,28?/m0/s1
InChIKeyYGJNVVPMWLGLRQ-UJAFYSHSSA-N
XLogP7.86
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate (CID 90437126) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate is CN(CC(COc1cccc(-c2nc(N[C@@H]3CC[C@H](I)COC3)c3cnn(C4CC4)c3n2)c1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is YGJNVVPMWLGLRQ-UJAFYSHSSA-N. The full InChI is InChI=1S/C35H53IN6O5Si/c1-34(2,3)46-33(43)41(7)19-28(47-48(8,9)35(4,5)6)22-45-27-12-10-11-23(17-27)30-39-31(38-25-14-13-24(36)20-44-21-25)29-18-37-42(26-15-16-26)32(29)40-30/h10-12,17-18,24-26,28H,13-16,19-22H2,1-9H3,(H,38,39,40)/t24-,25+,28?/m0/s1.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 792.84 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90437126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).