tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C29H38FN5O5 — CID 166131259

IUPACtert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C29H38FN5O5/c1-19-14-38-15-20(2)35(19)26(36)22-12-21(30)6-7-23(22)39-24-13-31-18-32-25(24)34-16-29(17-34)8-10-33(11-9-29)27(37)40-28(3,4)5/h6-7,12-13,18-20H,8-11,14-17H2,1-5H3/t19-,20-/m1/s1
InChIKeySOSXCBCXBNKVGT-WOJBJXKFSA-N
MW555.65 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 166131259) has the molecular formula C29H38FN5O5 and a molecular weight of 555.65 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID166131259
Molecular FormulaC29H38FN5O5
Molecular Weight555.65 g/mol
Exact Mass555.29
IUPAC Nametert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C29H38FN5O5/c1-19-14-38-15-20(2)35(19)26(36)22-12-21(30)6-7-23(22)39-24-13-31-18-32-25(24)34-16-29(17-34)8-10-33(11-9-29)27(37)40-28(3,4)5/h6-7,12-13,18-20H,8-11,14-17H2,1-5H3/t19-,20-/m1/s1
InChIKeySOSXCBCXBNKVGT-WOJBJXKFSA-N
XLogP4.49
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

[5-fluoro-2-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 166131372
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide
CID 166131374
[(3R,5R)-3,5-dimethylmorpholin-4-yl]-[5-fluoro-2-[4-[7-[[(2S,5R)-5-(2,2,2-trifluoroethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxyphenyl]methanone
CID 166131272
(2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide
CID 167320967
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 174193092
tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167214011
[2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride
CID 176925322
lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate
CID 166131361
tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175735948
5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 146565019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 166131259) is tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SOSXCBCXBNKVGT-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H38FN5O5/c1-19-14-38-15-20(2)35(19)26(36)22-12-21(30)6-7-23(22)39-24-13-31-18-32-25(24)34-16-29(17-34)8-10-33(11-9-29)27(37)40-28(3,4)5/h6-7,12-13,18-20H,8-11,14-17H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 555.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166131259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).