tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

C39H58ClFN6O5Si — CID 90453965

IUPACtert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N[C@H]2CCN(C3CC3)C[C@H]2F)c1C
InChIInChI=1S/C39H58ClFN6O5Si/c1-23-34(33-24(2)45-51-25(33)3)43-36(44-35(23)42-32-17-18-47(21-31(32)41)26-13-14-26)29-19-27(15-16-30(29)40)49-22-28(52-53(11,12)39(7,8)9)20-46(10)37(48)50-38(4,5)6/h15-16,19,26,28,31-32H,13-14,17-18,20-22H2,1-12H3,(H,42,43,44)/t28-,31-,32+/m1/s1
InChIKeyALYMWUMSEUODEG-ADVLSPMASA-N
MW773.47 g/mol
LogP9.00
Rot. Bonds12

About tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90453965) has the molecular formula C39H58ClFN6O5Si and a molecular weight of 773.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90453965
Molecular FormulaC39H58ClFN6O5Si
Molecular Weight773.47 g/mol
Exact Mass772.39
IUPAC Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N[C@H]2CCN(C3CC3)C[C@H]2F)c1C
InChIInChI=1S/C39H58ClFN6O5Si/c1-23-34(33-24(2)45-51-25(33)3)43-36(44-35(23)42-32-17-18-47(21-31(32)41)26-13-14-26)29-19-27(15-16-30(29)40)49-22-28(52-53(11,12)39(7,8)9)20-46(10)37(48)50-38(4,5)6/h15-16,19,26,28,31-32H,13-14,17-18,20-22H2,1-12H3,(H,42,43,44)/t28-,31-,32+/m1/s1
InChIKeyALYMWUMSEUODEG-ADVLSPMASA-N
XLogP9.00
TPSA115.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.47
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (CID 90453965) is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is Cc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N[C@H]2CCN(C3CC3)C[C@H]2F)c1C.
What is the InChIKey of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is ALYMWUMSEUODEG-ADVLSPMASA-N. The full InChI is InChI=1S/C39H58ClFN6O5Si/c1-23-34(33-24(2)45-51-25(33)3)43-36(44-35(23)42-32-17-18-47(21-31(32)41)26-13-14-26)29-19-27(15-16-30(29)40)49-22-28(52-53(11,12)39(7,8)9)20-46(10)37(48)50-38(4,5)6/h15-16,19,26,28,31-32H,13-14,17-18,20-22H2,1-12H3,(H,42,43,44)/t28-,31-,32+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 773.47 g/mol, XLogP of 9.00, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90453965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).