[3-[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]-methylcarbamic acid

C32H50F2N6O5Si — CID 154389994

IUPAC[3-[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]-methylcarbamic acid
SMILESCc1c(N[C@@H]2CCOC2)nc(-c2cccc(OC(CCN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C32H50F2N6O5Si/c1-22-28(35-24-12-18-43-21-24)36-29(37-30(22)40-16-14-39(15-17-40)20-26(33)34)23-9-8-10-25(19-23)44-27(11-13-38(5)31(41)42)45-46(6,7)32(2,3)4/h8-10,19,24,26-27H,11-18,20-21H2,1-7H3,(H,41,42)(H,35,36,37)/t24-,27?/m1/s1
InChIKeyYTVHUNVYYAEABW-DXDQHDRFSA-N
MW664.87 g/mol
LogP5.77
Rot. Bonds13

About [3-[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]-methylcarbamic acid

[3-[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]-methylcarbamic acid (PubChem CID 154389994) has the molecular formula C32H50F2N6O5Si and a molecular weight of 664.87 g/mol. Its IUPAC name is [3-[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]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[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]-methylcarbamic acid
PubChem CID154389994
Molecular FormulaC32H50F2N6O5Si
Molecular Weight664.87 g/mol
Exact Mass664.36
IUPAC Name[3-[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]-methylcarbamic acid
SMILESCc1c(N[C@@H]2CCOC2)nc(-c2cccc(OC(CCN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C32H50F2N6O5Si/c1-22-28(35-24-12-18-43-21-24)36-29(37-30(22)40-16-14-39(15-17-40)20-26(33)34)23-9-8-10-25(19-23)44-27(11-13-38(5)31(41)42)45-46(6,7)32(2,3)4/h8-10,19,24,26-27H,11-18,20-21H2,1-7H3,(H,41,42)(H,35,36,37)/t24-,27?/m1/s1
InChIKeyYTVHUNVYYAEABW-DXDQHDRFSA-N
XLogP5.77
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 90425964
3-[5-methyl-4-morpholin-4-yl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenol
CID 90426358
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 90428267
1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883638
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883896
1-[3-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883846
1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974460

Frequently Asked Questions

What is the IUPAC name of [3-[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]-methylcarbamic acid?
The IUPAC name of [3-[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]-methylcarbamic acid (CID 154389994) is [3-[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]-methylcarbamic acid.
What is the SMILES notation for [3-[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]-methylcarbamic acid?
The canonical SMILES for [3-[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]-methylcarbamic acid is Cc1c(N[C@@H]2CCOC2)nc(-c2cccc(OC(CCN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)c2)nc1N1CCN(CC(F)F)CC1.
What is the InChIKey of [3-[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]-methylcarbamic acid?
The InChIKey is YTVHUNVYYAEABW-DXDQHDRFSA-N. The full InChI is InChI=1S/C32H50F2N6O5Si/c1-22-28(35-24-12-18-43-21-24)36-29(37-30(22)40-16-14-39(15-17-40)20-26(33)34)23-9-8-10-25(19-23)44-27(11-13-38(5)31(41)42)45-46(6,7)32(2,3)4/h8-10,19,24,26-27H,11-18,20-21H2,1-7H3,(H,41,42)(H,35,36,37)/t24-,27?/m1/s1.
What are the key properties of [3-[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]-methylcarbamic acid?
[3-[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]-methylcarbamic acid has a molecular weight of 664.87 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[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]-methylcarbamic acid is sourced from PubChem (CID 154389994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).