2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride

C24H33ClFN5O2 — CID 167320917

IUPAC2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cnc(C)nc1N1CC2(CCNCC2)C1)C(C)C.Cl
InChIInChI=1S/C24H32FN5O2.ClH/c1-5-30(16(2)3)23(31)19-12-18(25)6-7-20(19)32-21-13-27-17(4)28-22(21)29-14-24(15-29)8-10-26-11-9-24;/h6-7,12-13,16,26H,5,8-11,14-15H2,1-4H3;1H
InChIKeyPFDSYGGNUYUNKO-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride

2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 167320917) has the molecular formula C24H33ClFN5O2 and a molecular weight of 478.01 g/mol. Its IUPAC name is 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
PubChem CID167320917
Molecular FormulaC24H33ClFN5O2
Molecular Weight478.01 g/mol
Exact Mass477.23
IUPAC Name2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cnc(C)nc1N1CC2(CCNCC2)C1)C(C)C.Cl
InChIInChI=1S/C24H32FN5O2.ClH/c1-5-30(16(2)3)23(31)19-12-18(25)6-7-20(19)32-21-13-27-17(4)28-22(21)29-14-24(15-29)8-10-26-11-9-24;/h6-7,12-13,16,26H,5,8-11,14-15H2,1-4H3;1H
InChIKeyPFDSYGGNUYUNKO-UHFFFAOYSA-N
XLogP4.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)
CID 176541360
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
CID 166131525
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738
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
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166131520
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
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
2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176925084
N-ethyl-5-fluoro-2-[[5-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176924916
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;methanesulfonic acid
CID 138611785
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride (CID 167320917) is 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride is CCN(C(=O)c1cc(F)ccc1Oc1cnc(C)nc1N1CC2(CCNCC2)C1)C(C)C.Cl.
What is the InChIKey of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is PFDSYGGNUYUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2.ClH/c1-5-30(16(2)3)23(31)19-12-18(25)6-7-20(19)32-21-13-27-17(4)28-22(21)29-14-24(15-29)8-10-26-11-9-24;/h6-7,12-13,16,26H,5,8-11,14-15H2,1-4H3;1H.
What are the key properties of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride?
2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 478.01 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 167320917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).