tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C29H40FN5O4 — CID 158751580

IUPACtert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(C)C
InChIInChI=1S/C29H40FN5O4/c1-7-12-35(20(2)3)26(36)22-15-21(30)8-9-23(22)38-24-16-31-19-32-25(24)33-13-10-29(17-33)11-14-34(18-29)27(37)39-28(4,5)6/h8-9,15-16,19-20H,7,10-14,17-18H2,1-6H3
InChIKeyINNYXVRQGFKAPI-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 158751580) has the molecular formula C29H40FN5O4 and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID158751580
Molecular FormulaC29H40FN5O4
Molecular Weight541.67 g/mol
Exact Mass541.31
IUPAC Nametert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(C)C
InChIInChI=1S/C29H40FN5O4/c1-7-12-35(20(2)3)26(36)22-15-21(30)8-9-23(22)38-24-16-31-19-32-25(24)33-13-10-29(17-33)11-14-34(18-29)27(37)39-28(4,5)6/h8-9,15-16,19-20H,7,10-14,17-18H2,1-6H3
InChIKeyINNYXVRQGFKAPI-UHFFFAOYSA-N
XLogP5.51
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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 4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923570
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
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
tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 176897746
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 167214546
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
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777
5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 176925331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(C)C.
What is the InChIKey of tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is INNYXVRQGFKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O4/c1-7-12-35(20(2)3)26(36)22-15-21(30)8-9-23(22)38-24-16-31-19-32-25(24)33-13-10-29(17-33)11-14-34(18-29)27(37)39-28(4,5)6/h8-9,15-16,19-20H,7,10-14,17-18H2,1-6H3.
What are the key properties of tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 158751580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).