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

C35H50ClFN6O5Si — CID 90426000

IUPAC[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid
SMILESCc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N(C2CC2)[C@@H]2CCNC[C@@H]2F)c1C
InChIInChI=1S/C35H50ClFN6O5Si/c1-20-31(30-21(2)41-47-22(30)3)39-32(40-33(20)43(23-10-11-23)29-14-15-38-17-28(29)37)26-16-24(12-13-27(26)36)46-19-25(18-42(7)34(44)45)48-49(8,9)35(4,5)6/h12-13,16,23,25,28-29,38H,10-11,14-15,17-19H2,1-9H3,(H,44,45)/t25-,28+,29-/m1/s1
InChIKeyUFNWKAXQUBXKPA-QUFBTCJSSA-N
MW717.36 g/mol
LogP7.43
Rot. Bonds12

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

[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid (PubChem CID 90426000) has the molecular formula C35H50ClFN6O5Si and a molecular weight of 717.36 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid
PubChem CID90426000
Molecular FormulaC35H50ClFN6O5Si
Molecular Weight717.36 g/mol
Exact Mass716.33
IUPAC Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid
SMILESCc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N(C2CC2)[C@@H]2CCNC[C@@H]2F)c1C
InChIInChI=1S/C35H50ClFN6O5Si/c1-20-31(30-21(2)41-47-22(30)3)39-32(40-33(20)43(23-10-11-23)29-14-15-38-17-28(29)37)26-16-24(12-13-27(26)36)46-19-25(18-42(7)34(44)45)48-49(8,9)35(4,5)6/h12-13,16,23,25,28-29,38H,10-11,14-15,17-19H2,1-9H3,(H,44,45)/t25-,28+,29-/m1/s1
InChIKeyUFNWKAXQUBXKPA-QUFBTCJSSA-N
XLogP7.43
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.36
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid?
The IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid (CID 90426000) is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid?
The canonical SMILES for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid is Cc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)O)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(N(C2CC2)[C@@H]2CCNC[C@@H]2F)c1C.
What is the InChIKey of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid?
The InChIKey is UFNWKAXQUBXKPA-QUFBTCJSSA-N. The full InChI is InChI=1S/C35H50ClFN6O5Si/c1-20-31(30-21(2)41-47-22(30)3)39-32(40-33(20)43(23-10-11-23)29-14-15-38-17-28(29)37)26-16-24(12-13-27(26)36)46-19-25(18-42(7)34(44)45)48-49(8,9)35(4,5)6/h12-13,16,23,25,28-29,38H,10-11,14-15,17-19H2,1-9H3,(H,44,45)/t25-,28+,29-/m1/s1.
What are the key properties of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid?
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid has a molecular weight of 717.36 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-[cyclopropyl-[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-methylcarbamic acid is sourced from PubChem (CID 90426000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).