tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

C36H58F2N6O5Si — CID 90425983

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1c(N[C@@H]2CCOC2)nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C36H58F2N6O5Si/c1-25-31(39-27-14-19-46-23-27)40-32(41-33(25)44-17-15-43(16-18-44)22-30(37)38)26-12-11-13-28(20-26)47-24-29(49-50(9,10)36(5,6)7)21-42(8)34(45)48-35(2,3)4/h11-13,20,27,29-30H,14-19,21-24H2,1-10H3,(H,39,40,41)/t27-,29?/m1/s1
InChIKeyVEBOCVBKOVMAGV-SCBLGKRXSA-N
MW720.98 g/mol
LogP6.68
Rot. Bonds13

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90425983) has the molecular formula C36H58F2N6O5Si and a molecular weight of 720.98 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90425983
Molecular FormulaC36H58F2N6O5Si
Molecular Weight720.98 g/mol
Exact Mass720.42
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1c(N[C@@H]2CCOC2)nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C36H58F2N6O5Si/c1-25-31(39-27-14-19-46-23-27)40-32(41-33(25)44-17-15-43(16-18-44)22-30(37)38)26-12-11-13-28(20-26)47-24-29(49-50(9,10)36(5,6)7)21-42(8)34(45)48-35(2,3)4/h11-13,20,27,29-30H,14-19,21-24H2,1-10H3,(H,39,40,41)/t27-,29?/m1/s1
InChIKeyVEBOCVBKOVMAGV-SCBLGKRXSA-N
XLogP6.68
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.98
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (CID 90425983) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is Cc1c(N[C@@H]2CCOC2)nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is VEBOCVBKOVMAGV-SCBLGKRXSA-N. The full InChI is InChI=1S/C36H58F2N6O5Si/c1-25-31(39-27-14-19-46-23-27)40-32(41-33(25)44-17-15-43(16-18-44)22-30(37)38)26-12-11-13-28(20-26)47-24-29(49-50(9,10)36(5,6)7)21-42(8)34(45)48-35(2,3)4/h11-13,20,27,29-30H,14-19,21-24H2,1-10H3,(H,39,40,41)/t27-,29?/m1/s1.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 720.98 g/mol, XLogP of 6.68, 13 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-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90425983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).