2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C30H39FN6O3 — CID 155926682

IUPAC2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)C3NC4CCC3CC4)C2)C1)C(C)C
InChIInChI=1S/C30H39FN6O3/c1-18(2)37(19(3)4)28(38)23-11-21(31)7-10-24(23)40-25-12-32-17-33-27(25)35-13-30(14-35)15-36(16-30)29(39)26-20-5-8-22(34-26)9-6-20/h7,10-12,17-20,22,26,34H,5-6,8-9,13-16H2,1-4H3
InChIKeyPLYBGYMZTMVRST-UHFFFAOYSA-N
MW550.68 g/mol
LogP3.85
Rot. Bonds7

About 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 155926682) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID155926682
Molecular FormulaC30H39FN6O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)C3NC4CCC3CC4)C2)C1)C(C)C
InChIInChI=1S/C30H39FN6O3/c1-18(2)37(19(3)4)28(38)23-11-21(31)7-10-24(23)40-25-12-32-17-33-27(25)35-13-30(14-35)15-36(16-30)29(39)26-20-5-8-22(34-26)9-6-20/h7,10-12,17-20,22,26,34H,5-6,8-9,13-16H2,1-4H3
InChIKeyPLYBGYMZTMVRST-UHFFFAOYSA-N
XLogP3.85
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide with MolForge

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Related Compounds

Dsp-5336
CID 146430058
Revumenib
CID 132212657
5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
CID 132212900
US10815241, Example 4
CID 146565027
US10815241, Example 9
CID 146565044
US10815241, Example 3
CID 146565056
US10815241, Example 7
CID 146565064
US10815241, Example 10
CID 146565070
US10815241, Example 5
CID 146565072
US11369605, Example 1
CID 146565077
US10815241, Example 8
CID 146565103
N-ethyl-5-fluoro-N-propan-2-yl-2-pyrimidin-5-yloxybenzamide
CID 132213031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 155926682) is 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)C3NC4CCC3CC4)C2)C1)C(C)C.
What is the InChIKey of 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is PLYBGYMZTMVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-18(2)37(19(3)4)28(38)23-11-21(31)7-10-24(23)40-25-12-32-17-33-27(25)35-13-30(14-35)15-36(16-30)29(39)26-20-5-8-22(34-26)9-6-20/h7,10-12,17-20,22,26,34H,5-6,8-9,13-16H2,1-4H3.
What are the key properties of 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 550.68 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-azabicyclo[2.2.2]octane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 155926682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).